3-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)pyridin-2-ol

• ChemBase ID: 835666
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: C(=O)(N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)c1c(nccc1)O
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2cccnc2O)C)ccc1OC
• InChI: InChI=1S/C22H29N3O4/c1-24(13-10-16-8-9-19(28-2)20(14-16)29-3)17-6-5-12-25(15-17)22(27)18-7-4-11-23-21(18)26/h4,7-9,11,14,17H,5-6,10,12-13,15H2,1-3H3,(H,23,26)
• InChIKey: PVVMTZQWKBEZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)pyridin-2-ol
• IUPAC Traditional name: 3-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)pyridin-2-ol
• Synonyms: 3-({3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}carbonyl)-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.048898
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.0302106
• LogD (pH = 7.4): 1.6674517
• Log P: 2.8855023
• Molar Refractivity: 112.5916 cm^3
• Polarizability: 42.965046 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.66
• LOG S: -2.68
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 7