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

• ChemBase编号: 791297
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C20H24N4O3/c1-23(2)17-6-4-3-5-15(17)20(27)24-12-9-16(18(25)13-24)22-19(26)14-7-10-21-11-8-14/h3-8,10-11,16,18,25H,9,12-13H2,1-2H3,(H,22,26)/t16-,18-/m1/s1
• InChIKey: JRRCREQHKBLNKR-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[2-(dimethylamino)benzoyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[2-(dimethylamino)benzoyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-1-[2-(dimethylamino)benzoyl]-3-hydroxypiperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.914368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35209572
• LogD (pH = 7.4): 0.3554705
• Log P: 0.35551384
• 摩尔折射率: 103.7947 cm^3
• 极化性: 38.631947 Å^3
• 极化表面积: 85.77 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: -0.87
• LOG S: -2.45
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4