3-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 592298
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: N1(CC=C(C)C)CCC(CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)CC=C(C)C
• InChI: InChI=1S/C20H30N2O/c1-16(2)9-12-22-13-10-18(11-14-22)7-8-20(23)21-19-6-4-5-17(3)15-19/h4-6,9,15,18H,7-8,10-14H2,1-3H3,(H,21,23)
• InChIKey: GCSKZMUGANQUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-[1-(3-methyl-2-buten-1-yl)-4-piperidinyl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218752
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8556926
• LogD (pH = 7.4): 2.233722
• Log P: 4.2054195
• 摩尔折射率: 99.9828 cm^3
• 极化性: 37.820084 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.57
• LOG S: -4.84
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6