N-[(3R,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 591983
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N5O2/c25-17-11-24(12-18-21-14-3-1-2-4-15(14)22-18)10-7-16(17)23-19(26)13-5-8-20-9-6-13/h1-6,8-9,16-17,25H,7,10-12H2,(H,21,22)(H,23,26)/t16-,17-/m1/s1
• InChIKey: YMTAZNPGABQDNC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• 别名: N-[(3R*,4R*)-1-(1H-benzimidazol-2-ylmethyl)-3-hydroxypiperidin-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 11.478836
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.81314594
• LogD (pH = 7.4): 0.19569802
• Log P: 0.25029895
• 摩尔折射率: 97.2745 cm^3
• 极化性: 38.635986 Å^3
• 极化表面积: 94.14 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: 5
• 质子供体: 3
• Log P: 0.29
• LOG S: -3.32
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 4