N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(diethylamino)-N-methylacetamide

• ChemBase编号: 783055
• 分子式: C21H34ClN3O
• 平均质量: 379.96716
• 单一同位素质量: 379.2390404
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C)CC
• InChI: InChI=1S/C21H34ClN3O/c1-4-24(5-2)17-21(26)23(3)16-19-11-14-25(15-12-19)13-10-18-6-8-20(22)9-7-18/h6-9,19H,4-5,10-17H2,1-3H3
• InChIKey: WUHNRTUBTAHFMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(diethylamino)-N-methylacetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(diethylamino)-N-methylacetamide
• 别名: N~1~-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N~2~,N~2~-diethyl-N~1~-methylglycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6027048
• LogD (pH = 7.4): 0.7428666
• Log P: 3.126764
• 摩尔折射率: 111.627 cm^3
• 极化性: 43.26746 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -2.32
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6