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

• ChemBase编号: 324242
• 分子式: C20H29ClN2O
• 平均质量: 348.91006
• 单一同位素质量: 348.19684124
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)CCC=C
• Canonical SMILES: C=CCCC(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H29ClN2O/c1-3-4-5-20(24)22(2)16-18-11-14-23(15-12-18)13-10-17-6-8-19(21)9-7-17/h3,6-9,18H,1,4-5,10-16H2,2H3
• InChIKey: NLQQQCTZEAXOFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5894415
• LogD (pH = 7.4): 2.1663952
• Log P: 3.807335
• 摩尔折射率: 102.5738 cm^3
• 极化性: 39.65872 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.91
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8