N-[(3-chlorophenyl)methyl]-2-(1-ethylpiperidin-4-yl)-N-methylacetamide

• ChemBase编号: 396264
• 分子式: C17H25ClN2O
• 平均质量: 308.8462
• 单一同位素质量: 308.16554111
• SMILES: C(=O)(N(Cc1cc(Cl)ccc1)C)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N(Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H25ClN2O/c1-3-20-9-7-14(8-10-20)12-17(21)19(2)13-15-5-4-6-16(18)11-15/h4-6,11,14H,3,7-10,12-13H2,1-2H3
• InChIKey: LSVTTWHJVCNRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-2-(1-ethylpiperidin-4-yl)-N-methylacetamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-2-(1-ethylpiperidin-4-yl)-N-methylacetamide
• 别名: N-(3-chlorobenzyl)-2-(1-ethylpiperidin-4-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.4467907
• LogD (pH = 7.4): 1.1234646
• Log P: 2.777617
• 摩尔折射率: 88.7267 cm^3
• 极化性: 34.44835 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.92
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5