4-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide

• ChemBase编号: 731086
• 分子式: C16H24ClN3O2
• 平均质量: 325.83366
• 单一同位素质量: 325.1557047
• SMILES: C1(C(=O)NCCN(C)C)(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: CN(CCNC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H24ClN3O2/c1-20(2)12-11-19-15(21)16(7-9-18-10-8-16)22-14-5-3-13(17)4-6-14/h3-6,18H,7-12H2,1-2H3,(H,19,21)
• InChIKey: HEBOWPRIMQTUSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.455806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8703623
• LogD (pH = 7.4): -2.1111026
• Log P: 1.2048858
• 摩尔折射率: 88.3448 cm^3
• 极化性: 34.81694 Å^3
• 极化表面积: 53.6 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: 1.83
• LOG S: -3.14
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6