(2H-1,3-benzodioxol-4-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 779660
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: c1(c2OCOc2ccc1)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cccc2c1OCO2)C
• InChI: InChI=1S/C24H32N2O3/c1-25(17-21-6-3-7-23-24(21)29-18-28-23)15-20-5-4-13-26(16-20)14-12-19-8-10-22(27-2)11-9-19/h3,6-11,20H,4-5,12-18H2,1-2H3
• InChIKey: HQNVBJUBVGEFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: (1,3-benzodioxol-4-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0496602
• LogD (pH = 7.4): 1.4533309
• Log P: 3.9223027
• 摩尔折射率: 116.3687 cm^3
• 极化性: 45.57142 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -2.35
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7