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

• ChemBase编号: 656590
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: N1(CCc2ccc(cc2)OC)CCC(CN(Cc2cc(OC)ccc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cccc(c1)OC)C
• InChI: InChI=1S/C24H34N2O2/c1-25(19-22-5-4-6-24(17-22)28-3)18-21-12-15-26(16-13-21)14-11-20-7-9-23(27-2)10-8-20/h4-10,17,21H,11-16,18-19H2,1-3H3
• InChIKey: FSQLWRZCVOMKNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4223382
• LogD (pH = 7.4): 0.37580088
• Log P: 4.099841
• 摩尔折射率: 117.1638 cm^3
• 极化性: 45.655792 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -2.8
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7