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

• ChemBase编号: 686312
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n(ccn1)CC)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: CCn1ccnc1CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C17H23N5O2/c1-2-22-10-8-19-16(22)12-21-9-6-13(15(23)11-21)20-17(24)14-5-3-4-7-18-14/h3-5,7-8,10,13,15,23H,2,6,9,11-12H2,1H3,(H,20,24)/t13-,15-/m1/s1
• InChIKey: VDIUZDAEPDWKHB-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1691306
• LogD (pH = 7.4): -0.24398056
• Log P: -0.18809491
• 摩尔折射率: 90.5921 cm^3
• 极化性: 34.761063 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.42
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5