1-[2-(4-chlorophenyl)ethyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 389293
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: n1c(n[nH]c1C)CNC(=O)C1CN(C(=O)CC1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H22ClN5O2/c1-12-21-16(23-22-12)10-20-18(26)14-4-7-17(25)24(11-14)9-8-13-2-5-15(19)6-3-13/h2-3,5-6,14H,4,7-11H2,1H3,(H,20,26)(H,21,22,23)
• InChIKey: PONJBAPWTHOZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.045176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5784762
• LogD (pH = 7.4): 1.569484
• Log P: 1.5789334
• 摩尔折射率: 100.1583 cm^3
• 极化性: 37.79234 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.62
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6