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

• ChemBase编号: 316515
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: N1(CC(CN(Cc2cc(OC)ccc2)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cccc(c1)OC)C
• InChI: InChI=1S/C24H34N2O2/c1-25(17-21-6-4-8-24(16-21)28-3)18-22-7-5-14-26(19-22)15-13-20-9-11-23(27-2)12-10-20/h4,6,8-12,16,22H,5,7,13-15,17-19H2,1-3H3
• InChIKey: PYLLKFZVPVVKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(3-methoxyphenyl)methyl]methylamine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(3-methoxyphenyl)methyl]methylamine
• 别名: (3-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): -1.4219908
• LogD (pH = 7.4): 1.2266024
• Log P: 4.141398
• 摩尔折射率: 117.065 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: -2.82
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7