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

• ChemBase编号: 690718
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C(=O)(N1CCC(C(=O)NCCn2c(ncc2)C)CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccc(cc1)Cl)NCCn1ccnc1C
• InChI: InChI=1S/C19H23ClN4O2/c1-14-21-8-12-23(14)13-9-22-18(25)15-6-10-24(11-7-15)19(26)16-2-4-17(20)5-3-16/h2-5,8,12,15H,6-7,9-11,13H2,1H3,(H,22,25)
• InChIKey: TYFZJJAGBZNWTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.031764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38342017
• LogD (pH = 7.4): 1.1537459
• Log P: 1.3951187
• 摩尔折射率: 101.2166 cm^3
• 极化性: 38.447926 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -4.84
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5