N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 861729
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: N1(C(CCC(=O)NCCOCc2ccc(Cl)cc2)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H27ClN2O2/c1-21-12-3-2-4-17(21)9-10-18(22)20-11-13-23-14-15-5-7-16(19)8-6-15/h5-8,17H,2-4,9-14H2,1H3,(H,20,22)
• InChIKey: LKKMRJURQSEFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.191736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.58546644
• LogD (pH = 7.4): 0.69169486
• Log P: 2.8022356
• 摩尔折射率: 94.5191 cm^3
• 极化性: 36.98269 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.17
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8