N-[(3R,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 840061
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(c[nH]c1CCCC)CN1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C19H27N5O2/c1-2-3-4-18-21-11-15(22-18)12-24-10-7-16(17(25)13-24)23-19(26)14-5-8-20-9-6-14/h5-6,8-9,11,16-17,25H,2-4,7,10,12-13H2,1H3,(H,21,22)(H,23,26)/t16-,17-/m1/s1
• InChIKey: ADUKQBDRONQSIR-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.196585
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0592924
• LogD (pH = 7.4): 0.42380133
• Log P: 0.5666141
• 摩尔折射率: 99.7392 cm^3
• 极化性: 38.432884 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.77
• LOG S: -2.46
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 7