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

• ChemBase编号: 456041
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cc(c(cc2)OC)Cl)CC1)O)c1cnccc1
• Canonical SMILES: COc1ccc(cc1Cl)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C19H22ClN3O3/c1-26-18-5-4-13(9-15(18)20)11-23-8-6-16(17(24)12-23)22-19(25)14-3-2-7-21-10-14/h2-5,7,9-10,16-17,24H,6,8,11-12H2,1H3,(H,22,25)/t16-,17-/m1/s1
• InChIKey: ZFNHAIFWYVSAIT-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(3-chloro-4-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(3-chloro-4-methoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-[(3R*,4R*)-1-(3-chloro-4-methoxybenzyl)-3-hydroxypiperidin-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.735835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13553151
• LogD (pH = 7.4): 1.2034538
• Log P: 1.3372477
• 摩尔折射率: 100.305 cm^3
• 极化性: 38.75005 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.87
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5