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

• ChemBase编号: 474155
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(cn(c(c1)C#N)C)CN1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: N#Cc1cc(cn1C)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C18H21N5O2/c1-22-10-13(8-15(22)9-19)11-23-7-4-16(17(24)12-23)21-18(25)14-2-5-20-6-3-14/h2-3,5-6,8,10,16-17,24H,4,7,11-12H2,1H3,(H,21,25)/t16-,17-/m1/s1
• InChIKey: UBGAGMAIBDVJJC-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9909812
• LogD (pH = 7.4): -0.3648665
• Log P: -0.029468197
• 摩尔折射率: 94.2916 cm^3
• 极化性: 35.6389 Å^3
• 极化表面积: 94.18 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: 2
• Log P: -1.22
• LOG S: -2.21
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 4