[(3,5-dimethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 667402
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(CC(CN(Cc2cc(cc(c2)OC)OC)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cc(OC)cc(c1)OC)C
• InChI: InChI=1S/C25H36N2O3/c1-26(18-22-14-24(29-3)16-25(15-22)30-4)17-21-6-5-12-27(19-21)13-11-20-7-9-23(28-2)10-8-20/h7-10,14-16,21H,5-6,11-13,17-19H2,1-4H3
• InChIKey: YZOJMGVLTXSPDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(3,5-dimethoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: (3,5-dimethoxybenzyl)({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): -1.4176292
• LogD (pH = 7.4): 1.2350013
• Log P: 3.9837267
• 摩尔折射率: 123.5282 cm^3
• 极化性: 48.15141 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -2.61
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7