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

• ChemBase编号: 517233
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: c1(CN(CC2CN(CCc3ccc(cc3)OC)CCC2)C)c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccccc1OC)C
• InChI: InChI=1S/C24H34N2O2/c1-25(19-22-8-4-5-9-24(22)28-3)17-21-7-6-15-26(18-21)16-14-20-10-12-23(27-2)13-11-20/h4-5,8-13,21H,6-7,14-19H2,1-3H3
• InChIKey: XCWSIAIDLSAODY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0410441
• LogD (pH = 7.4): 1.557586
• Log P: 4.141398
• 摩尔折射率: 117.065 cm^3
• 极化性: 45.65601 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: -2.86
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7