4-(4-chlorophenoxy)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 366527
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(n(cnc1)CC)CNC(=O)C1(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: CCn1cncc1CNC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-2-23-13-21-11-15(23)12-22-17(24)18(7-9-20-10-8-18)25-16-5-3-14(19)4-6-16/h3-6,11,13,20H,2,7-10,12H2,1H3,(H,22,24)
• InChIKey: MXBAAIGYBILYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.522356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3705351
• LogD (pH = 7.4): -0.9164187
• Log P: 1.2927296
• 摩尔折射率: 97.4159 cm^3
• 极化性: 37.787773 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: 1.44
• LOG S: -3.08
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6