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

• ChemBase编号: 321041
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: c1(CN(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)c(OC)cccc1
• Canonical SMILES: CCN(Cc1ccccc1OC)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C25H36N2O2/c1-4-26(20-23-11-5-6-13-25(23)29-3)18-22-10-8-15-27(19-22)16-14-21-9-7-12-24(17-21)28-2/h5-7,9,11-13,17,22H,4,8,10,14-16,18-20H2,1-3H3
• InChIKey: GCUMGXTWNISIRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81272537
• LogD (pH = 7.4): 1.9567175
• Log P: 4.498206
• 摩尔折射率: 121.8136 cm^3
• 极化性: 47.502598 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -2.82
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7