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

• ChemBase编号: 597965
• 分子式: C18H25ClN2O2
• 平均质量: 336.8563
• 单一同位素质量: 336.16045573
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)C(=O)C)C
• InChI: InChI=1S/C18H25ClN2O2/c1-14(22)18(23)20(2)12-16-4-3-10-21(13-16)11-9-15-5-7-17(19)8-6-15/h5-8,16H,3-4,9-13H2,1-2H3
• InChIKey: XFBLNLMHOFBZEN-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-methyl-2-oxopropanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-oxopropanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-oxopropanamide

理论计算性质

JChem

• Acid pKa: 18.76422
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0200318
• LogD (pH = 7.4): 1.779221
• Log P: 2.852426
• 摩尔折射率: 93.948 cm^3
• 极化性: 36.291054 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.46
• LOG S: -2.58
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6