1'-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 410600
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1[nH]c3c(c1C)cc(cc3)OC)CC2
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H29N5O/c1-15-17-12-16(28-3)4-5-18(17)25-20(15)13-27-10-7-22(8-11-27)21-19(23-14-24-21)6-9-26(22)2/h4-5,12,14,25H,6-11,13H2,1-3H3,(H,23,24)
• InChIKey: VXTCJLTYFFDEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7912326
• LogD (pH = 7.4): 0.98031026
• Log P: 1.9627723
• Molar Refractivity: 112.9027 cm^3
• Polarizability: 44.329216 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -2.46
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 3