1-[3-({[(5-chloro-2,3-dimethoxyphenyl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol

• ChemBase ID: 748777
• Molecular Formular: C20H26ClN3O3
• Molecular Mass: 391.89174
• Monoisotopic Mass: 391.16626939
• SMILES: N1(c2c(CNCc3c(c(cc(c3)Cl)OC)OC)cccn2)CC(O)CCC1
• Canonical SMILES: COc1c(CNCc2cccnc2N2CCCC(C2)O)cc(cc1OC)Cl
• InChI: InChI=1S/C20H26ClN3O3/c1-26-18-10-16(21)9-15(19(18)27-2)12-22-11-14-5-3-7-23-20(14)24-8-4-6-17(25)13-24/h3,5,7,9-10,17,22,25H,4,6,8,11-13H2,1-2H3
• InChIKey: ZNFDQCSCUYUGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(5-chloro-2,3-dimethoxyphenyl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[3-({[(5-chloro-2,3-dimethoxyphenyl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• Synonyms: 1-(3-{[(5-chloro-2,3-dimethoxybenzyl)amino]methyl}-2-pyridinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869815
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6741723
• LogD (pH = 7.4): 2.3817968
• Log P: 2.8050613
• Molar Refractivity: 107.7385 cm^3
• Polarizability: 41.37553 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.07
• LOG S: -3.54
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 5