N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpropanamide

• ChemBase编号: 765792
• 分子式: C18H27ClN2O
• 平均质量: 322.87278
• 单一同位素质量: 322.18119117
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)CC
• Canonical SMILES: CCC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H27ClN2O/c1-3-18(22)20(2)13-16-5-4-11-21(14-16)12-10-15-6-8-17(19)9-7-15/h6-9,16H,3-5,10-14H2,1-2H3
• InChIKey: CKSOAJOLTISZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpropanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpropanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.013663186
• LogD (pH = 7.4): 1.5551997
• Log P: 3.2637422
• 摩尔折射率: 93.2289 cm^3
• 极化性: 36.212975 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.19
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5