N-[(3R,4R)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 622835
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C19H21N5O2/c1-12-9-13(2)22-18(14(12)10-20)24-8-6-15(17(25)11-24)23-19(26)16-5-3-4-7-21-16/h3-5,7,9,15,17,25H,6,8,11H2,1-2H3,(H,23,26)/t15-,17-/m1/s1
• InChIKey: RBIUGZYRCLJDFL-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.065894
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2775022
• LogD (pH = 7.4): 1.3204676
• Log P: 1.3210446
• 摩尔折射率: 98.0618 cm^3
• 极化性: 36.586414 Å^3
• 极化表面积: 102.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.47
• 极化表面积: 102.14 Å^2
• 可自由旋转的化学键: 3