N-[2-(3-chlorophenoxy)ethyl]-N-methyl-4-(piperidin-3-yl)benzamide

• ChemBase编号: 766960
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)N(CCOc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)OCCN(C(=O)c1ccc(cc1)C1CCCNC1)C
• InChI: InChI=1S/C21H25ClN2O2/c1-24(12-13-26-20-6-2-5-19(22)14-20)21(25)17-9-7-16(8-10-17)18-4-3-11-23-15-18/h2,5-10,14,18,23H,3-4,11-13,15H2,1H3
• InChIKey: SLZYUJSPWCLIFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenoxy)ethyl]-N-methyl-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(3-chlorophenoxy)ethyl]-N-methyl-4-(piperidin-3-yl)benzamide
• 别名: N-[2-(3-chlorophenoxy)ethyl]-N-methyl-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48402265
• LogD (pH = 7.4): 1.196142
• Log P: 3.702351
• 摩尔折射率: 105.6308 cm^3
• 极化性: 40.745327 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: 3.51
• LOG S: -4.92
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6