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

• ChemBase ID: 376158
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(c2c(CNCc3cc(cc(c3)OC)OC)cccn2)CC(O)CCC1
• Canonical SMILES: COc1cc(CNCc2cccnc2N2CCCC(C2)O)cc(c1)OC
• InChI: InChI=1S/C20H27N3O3/c1-25-18-9-15(10-19(11-18)26-2)12-21-13-16-5-3-7-22-20(16)23-8-4-6-17(24)14-23/h3,5,7,9-11,17,21,24H,4,6,8,12-14H2,1-2H3
• InChIKey: RKRALBDKSMUTSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869815
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3860941
• LogD (pH = 7.4): 1.3855368
• Log P: 2.2010167
• Molar Refractivity: 102.9337 cm^3
• Polarizability: 39.498535 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: 1.63
• LOG S: -3.2
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 5