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

• ChemBase编号: 691856
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(2,3-dimethoxybenzyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077716
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.80130273
• LogD (pH = 7.4): 0.72352695
• Log P: 0.9613821
• 摩尔折射率: 101.5914 cm^3
• 极化性: 39.376644 Å^3
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.35
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 6