N-{2-[(4-chlorophenyl)methoxy]ethyl}-1,4-dimethylpiperidine-4-carboxamide

• ChemBase编号: 835201
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: C(=O)(C1(CCN(CC1)C)C)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: CN1CCC(CC1)(C)C(=O)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H25ClN2O2/c1-17(7-10-20(2)11-8-17)16(21)19-9-12-22-13-14-3-5-15(18)6-4-14/h3-6H,7-13H2,1-2H3,(H,19,21)
• InChIKey: NVIFQVWGVWLBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1,4-dimethylpiperidine-4-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1,4-dimethylpiperidine-4-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-1,4-dimethylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.027451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7094071
• LogD (pH = 7.4): 0.858144
• Log P: 2.5175703
• 摩尔折射率: 90.0508 cm^3
• 极化性: 35.143036 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.88
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6