N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 821547
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: C(=O)(N1CCC(c2n(ccn2)C)CC1)N[C@@H](c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)[C@H](NC(=O)N1CCC(CC1)c1nccn1C)C
• InChI: InChI=1S/C18H23ClN4O/c1-13(14-3-5-16(19)6-4-14)21-18(24)23-10-7-15(8-11-23)17-20-9-12-22(17)2/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3,(H,21,24)/t13-/m1/s1
• InChIKey: FSMHHJHHWYWGGB-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(1-methylimidazol-2-yl)piperidine-1-carboxamide
• 别名: N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.310036
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.85437
• LogD (pH = 7.4): 2.5176265
• Log P: 2.55026
• 摩尔折射率: 95.7573 cm^3
• 极化性: 36.712143 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.73
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3