N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpent-4-enamide

• ChemBase编号: 409867
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)CCC=C
• Canonical SMILES: C=CCCC(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C21H32N2O2/c1-4-5-12-21(24)22(2)16-18-9-8-14-23(17-18)15-13-19-10-6-7-11-20(19)25-3/h4,6-7,10-11,18H,1,5,8-9,12-17H2,2-3H3
• InChIKey: VJXCROOMBCHNER-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-methylpent-4-enamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpent-4-enamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-4-pentenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0838019
• LogD (pH = 7.4): 1.53552
• Log P: 3.0871756
• 摩尔折射率: 104.1334 cm^3
• 极化性: 40.328503 Å^3
• 极化表面积: 32.78 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: 3.8
• LOG S: -3.08
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8