N-(4-chloro-2-methylphenyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 746304
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)Nc2c(cc(cc2)Cl)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)C)NC(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C19H25ClN4O/c1-13(2)24-11-8-21-18(24)15-6-9-23(10-7-15)19(25)22-17-5-4-16(20)12-14(17)3/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3,(H,22,25)
• InChIKey: HWAVDTUBJXGNSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-methylphenyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(4-chloro-2-methylphenyl)-4-(1-isopropylimidazol-2-yl)piperidine-1-carboxamide
• 别名: N-(4-chloro-2-methylphenyl)-4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 3.29

JChem

• 摩尔折射率: 102.4929 cm^3
• 极化性: 38.46431 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
• Acid pKa: 13.570046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0446532
• LogD (pH = 7.4): 3.6845193
• Log P: 3.7135847