N-(4-chlorophenyl)-4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 502524
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: n1(c(ncc1)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1)CC1CC1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H23ClN4O/c20-16-3-5-17(6-4-16)22-19(25)23-10-7-15(8-11-23)18-21-9-12-24(18)13-14-1-2-14/h3-6,9,12,14-15H,1-2,7-8,10-11,13H2,(H,22,25)
• InChIKey: HSXOLSXAHAAGJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.387799
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5270057
• LogD (pH = 7.4): 3.1768398
• Log P: 3.2073576
• 摩尔折射率: 100.2263 cm^3
• 极化性: 37.816624 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4