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

• ChemBase编号: 512281
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)CCC=C
• Canonical SMILES: C=CCCC(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C21H32N2O/c1-4-5-12-21(24)22(3)16-19-10-8-14-23(17-19)15-13-20-11-7-6-9-18(20)2/h4,6-7,9,11,19H,1,5,8,10,12-17H2,2-3H3
• InChIKey: PBJPHBFTVWLOJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4132293
• LogD (pH = 7.4): 1.8016598
• Log P: 3.7582684
• 摩尔折射率: 102.7114 cm^3
• 极化性: 39.598232 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: 3.35
• LOG S: -3.51
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8