N-[(3R,4R)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 406087
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c([nH]c(c1)CN1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O)C)C#N
• Canonical SMILES: N#Cc1cc([nH]c1C)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C18H21N5O2/c1-12-14(8-19)7-15(21-12)10-23-6-4-16(17(24)11-23)22-18(25)13-3-2-5-20-9-13/h2-3,5,7,9,16-17,21,24H,4,6,10-11H2,1H3,(H,22,25)/t16-,17-/m1/s1
• InChIKey: JBSPNJZGTQIXAB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-3-hydroxypiperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.70338
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.59404
• LogD (pH = 7.4): -0.20723347
• Log P: -0.05358294
• 摩尔折射率: 94.5446 cm^3
• 极化性: 35.6427 Å^3
• 极化表面积: 105.04 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: 0.06
• LOG S: -3.3
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 4