N-[(3R,4R)-3-hydroxy-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 431930
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: CCCn1ccnc1CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C18H25N5O2/c1-2-8-23-10-7-20-17(23)13-22-9-5-15(16(24)12-22)21-18(25)14-4-3-6-19-11-14/h3-4,6-7,10-11,15-16,24H,2,5,8-9,12-13H2,1H3,(H,21,25)/t15-,16-/m1/s1
• InChIKey: QMUJRNUJTGJHLU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(1-propylimidazol-2-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.73578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.011412
• LogD (pH = 7.4): -0.10392355
• Log P: -0.05142284
• 摩尔折射率: 95.4881 cm^3
• 极化性: 36.593258 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.16
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6