2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 769951
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c1(N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)c(C(=O)O)cccn1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2ncccc2C(=O)O)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)21-18(22(26)27)7-4-11-23-21/h4,7-9,11,14,17H,5-6,10,12-13,15H2,1-3H3,(H,26,27)
• InChIKey: BWAGFRUBFVOJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 2-{3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 2.3315845
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.27302814
• LogD (pH = 7.4): 0.560164
• Log P: 0.5540762
• Molar Refractivity: 113.4237 cm^3
• Polarizability: 42.987316 Å^3
• Polar Surface Area: 75.13 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -3.94
• Polar Surface Area: 75.13 Å^2