2-(3-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenyl)ethan-1-amine

• ChemBase ID: 647413
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C23H31N5O/c24-10-6-17-2-1-3-18(14-17)15-27-12-8-23(9-13-27)21-20(25-16-26-21)7-11-28(23)22(29)19-4-5-19/h1-3,14,16,19H,4-13,15,24H2,(H,25,26)
• InChIKey: SEHWCCKCSYINMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenyl)ethanamine
• Synonyms: 2-(3-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]methyl}phenyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.351218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.0967746
• LogD (pH = 7.4): -2.4215643
• Log P: 1.0093793
• Molar Refractivity: 115.3331 cm^3
• Polarizability: 44.50996 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -2.6
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5