1-[4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 367214
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCCc3cnccc3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCCc1cccnc1
• InChI: InChI=1S/C25H34N4O2/c30-24-6-3-15-29(19-24)25(31)21-7-9-23(10-8-21)28-16-11-22(12-17-28)27-14-2-5-20-4-1-13-26-18-20/h1,4,7-10,13,18,22,24,27,30H,2-3,5-6,11-12,14-17,19H2
• InChIKey: UJJVSSXKMRQVKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: 1-[4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• Synonyms: 1-[4-(4-{[3-(3-pyridinyl)propyl]amino}-1-piperidinyl)benzoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.86689
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4423096
• LogD (pH = 7.4): -0.6618505
• Log P: 2.0385334
• Molar Refractivity: 124.83 cm^3
• Polarizability: 47.546448 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -4.9
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7