N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbut-3-enamide

• ChemBase编号: 585036
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)CC=C
• Canonical SMILES: C=CCC(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C20H30N2O2/c1-4-8-20(23)21(2)15-17-9-7-13-22(16-17)14-12-18-10-5-6-11-19(18)24-3/h4-6,10-11,17H,1,7-9,12-16H2,2-3H3
• InChIKey: PLCMHYZJIHLZLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbut-3-enamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbut-3-enamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-butenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5283704
• LogD (pH = 7.4): 1.0909513
• Log P: 2.642607
• 摩尔折射率: 99.5324 cm^3
• 极化性: 38.483974 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -2.59
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7