N-[(3R,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 510003
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cnc(N(C)C)cc2)CC1)O)c1ccncc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-23(2)18-4-3-14(11-21-18)12-24-10-7-16(17(25)13-24)22-19(26)15-5-8-20-9-6-15/h3-6,8-9,11,16-17,25H,7,10,12-13H2,1-2H3,(H,22,26)/t16-,17-/m1/s1
• InChIKey: CWJJTJHQJQYEDT-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• 别名: N-((3R*,4R*)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-hydroxypiperidin-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.924219
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6577954
• LogD (pH = 7.4): 0.009162937
• Log P: 0.37570328
• 摩尔折射率: 101.6222 cm^3
• 极化性: 38.24985 Å^3
• 极化表面积: 81.59 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: -0.58
• LOG S: -2.61
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5