N-[(3R,4R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 691856
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(c(OC)ccc2)OC)CC1)O)c1ncccc1
• Canonical SMILES: COc1c(cccc1OC)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C20H25N3O4/c1-26-18-8-5-6-14(19(18)27-2)12-23-11-9-15(17(24)13-23)22-20(25)16-7-3-4-10-21-16/h3-8,10,15,17,24H,9,11-13H2,1-2H3,(H,22,25)/t15-,17-/m1/s1
• InChIKey: ZXRTTZFHJPKEDQ-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(2,3-dimethoxybenzyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.077716
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.80130273
• LogD (pH = 7.4): 0.72352695
• Log P: 0.9613821
• Molar Refractivity: 101.5914 cm^3
• Polarizability: 39.376644 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.15
• LOG S: -3.35
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 6