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

• ChemBase编号: 400792
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: C1(C(=O)NCCn2cncc2)(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)NCCn1cncc1
• InChI: InChI=1S/C17H21ClN4O2/c18-14-1-3-15(4-2-14)24-17(5-7-19-8-6-17)16(23)21-10-12-22-11-9-20-13-22/h1-4,9,11,13,19H,5-8,10,12H2,(H,21,23)
• InChIKey: YOBJTQPKGBJKKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1806755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6257143
• LogD (pH = 7.4): -1.1506138
• Log P: 1.0931683
• 摩尔折射率: 92.2662 cm^3
• 极化性: 36.033176 Å^3
• 极化表面积: 68.18 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: 1.35
• LOG S: -2.9
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6