({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(3-methylbut-2-en-1-yl)amine

• ChemBase编号: 665870
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N1(CC(CN(CC=C(C)C)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(CC=C(C)C)C
• InChI: InChI=1S/C21H34N2O/c1-18(2)11-14-22(3)16-20-6-5-13-23(17-20)15-12-19-7-9-21(24-4)10-8-19/h7-11,20H,5-6,12-17H2,1-4H3
• InChIKey: TYMXQFRNZYRIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(3-methylbut-2-en-1-yl)amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(3-methylbut-2-en-1-yl)amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methyl(3-methyl-2-buten-1-yl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7137836
• LogD (pH = 7.4): 0.9179044
• Log P: 3.9358423
• 摩尔折射率: 105.1074 cm^3
• 极化性: 40.691837 Å^3
• 极化表面积: 15.71 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: 4.41
• LOG S: -2.97
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7