(1R,2S)-N-methyl-2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclohexane-1-carboxamide

• ChemBase编号: 766034
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)[C@@H]2[C@H](C(=O)NC)CCCC2)CC1
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H32N4O2/c1-14(2)24-13-10-22-18(24)15-8-11-23(12-9-15)20(26)17-7-5-4-6-16(17)19(25)21-3/h10,13-17H,4-9,11-12H2,1-3H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: GTTYMTWLWGUTAW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-methyl-2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-2-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-N-methylcyclohexane-1-carboxamide
• 别名: (1R*,2S*)-2-{[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.744201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77246684
• LogD (pH = 7.4): 1.4123346
• Log P: 1.4413999
• 摩尔折射率: 101.6761 cm^3
• 极化性: 39.33384 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.61
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4