methyl(3-methylbut-2-en-1-yl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine

• ChemBase编号: 366478
• 分子式: C21H34N2
• 平均质量: 314.50806
• 单一同位素质量: 314.2721991
• SMILES: N1(CC(CN(CC=C(C)C)C)CCC1)CCc1c(C)cccc1
• Canonical SMILES: CN(CC1CCCN(C1)CCc1ccccc1C)CC=C(C)C
• InChI: InChI=1S/C21H34N2/c1-18(2)11-14-22(4)16-20-9-7-13-23(17-20)15-12-21-10-6-5-8-19(21)3/h5-6,8,10-11,20H,7,9,12-17H2,1-4H3
• InChIKey: HHWFRDNICCRSEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(3-methylbut-2-en-1-yl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: methyl(3-methylbut-2-en-1-yl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: N,3-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-2-buten-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1351761
• LogD (pH = 7.4): 1.4086859
• Log P: 4.606935
• 摩尔折射率: 103.6854 cm^3
• 极化性: 39.985603 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.77
• LOG S: -3.45
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7