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

• ChemBase编号: 497522
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N1(CCc2ccc(cc2)OC)CCC(CN(C/C(=C/C)/C)C)CC1
• Canonical SMILES: C/C=C(/CN(CC1CCN(CC1)CCc1ccc(cc1)OC)C)\C
• InChI: InChI=1S/C21H34N2O/c1-5-18(2)16-22(3)17-20-11-14-23(15-12-20)13-10-19-6-8-21(24-4)9-7-19/h5-9,20H,10-17H2,1-4H3/b18-5+
• InChIKey: HIDHPLITKSWJTF-BLLMUTORSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.889114
• LogD (pH = 7.4): -0.50602615
• Log P: 3.8942854
• 摩尔折射率: 105.2062 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: -2.73
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7