4-(1-methyl-1H-imidazol-2-yl)-1-[(1S,2R)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine

• ChemBase编号: 332362
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCC(c2n(ccn2)C)CC1)[C@@H]1[C@H](C(=O)N2CCCC2)CCCC1
• Canonical SMILES: O=C([C@H]1CCCC[C@H]1C(=O)N1CCCC1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H32N4O2/c1-23-15-10-22-19(23)16-8-13-25(14-9-16)21(27)18-7-3-2-6-17(18)20(26)24-11-4-5-12-24/h10,15-18H,2-9,11-14H2,1H3/t17-,18+/m1/s1
• InChIKey: AWWDVAFRZHPCGY-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-[(1S,2R)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-[(1S,2R)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-{[(1S*,2R*)-2-(1-pyrrolidinylcarbonyl)cyclohexyl]carbonyl}piperidine

理论计算性质

JChem

• 摩尔折射率: 104.9464 cm^3
• 极化性: 40.44896 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6015985
• LogD (pH = 7.4): 1.2648569
• Log P: 1.2974905

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.98