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

• ChemBase编号: 714027
• 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)c2ccncc2)CC1)O)C)C#N
• Canonical SMILES: N#Cc1cc([nH]c1C)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C18H21N5O2/c1-12-14(9-19)8-15(21-12)10-23-7-4-16(17(24)11-23)22-18(25)13-2-5-20-6-3-13/h2-3,5-6,8,16-17,21,24H,4,7,10-11H2,1H3,(H,22,25)/t16-,17-/m1/s1
• InChIKey: QUWJZBABUCMTBZ-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-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-3-hydroxypiperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.875104
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6047101
• LogD (pH = 7.4): -0.21106268
• Log P: -0.05358294
• 摩尔折射率: 94.5446 cm^3
• 极化性: 35.64205 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: -0.34
• LOG S: -2.96
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 4