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

• ChemBase编号: 408392
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(cc(cc2)C)C)CC1)O)c1ccncc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C20H25N3O2/c1-14-3-4-17(15(2)11-14)12-23-10-7-18(19(24)13-23)22-20(25)16-5-8-21-9-6-16/h3-6,8-9,11,18-19,24H,7,10,12-13H2,1-2H3,(H,22,25)/t18-,19-/m1/s1
• InChIKey: FTYVFIPRSFUQFJ-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.863485
• LogD (pH = 7.4): 0.9059382
• Log P: 1.9177171
• 摩尔折射率: 99.1194 cm^3
• 极化性: 37.84895 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.66
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4