ethyl({[4-methoxy-3-(methoxymethyl)phenyl]methyl})({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amine

• ChemBase编号: 491953
• 分子式: C27H40N2O3
• 平均质量: 440.6181
• 单一同位素质量: 440.30389315
• SMILES: c1(c(ccc(c1)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN(CC1CCCN(C1)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C27H40N2O3/c1-5-28(18-23-11-12-27(32-4)25(16-23)21-30-2)19-24-9-7-14-29(20-24)15-13-22-8-6-10-26(17-22)31-3/h6,8,10-12,16-17,24H,5,7,9,13-15,18-21H2,1-4H3
• InChIKey: ZATXUMBDPARCMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[4-methoxy-3-(methoxymethyl)phenyl]methyl})({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: ethyl({[4-methoxy-3-(methoxymethyl)phenyl]methyl})({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: N-[4-methoxy-3-(methoxymethyl)benzyl]-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2209865
• LogD (pH = 7.4): 1.411484
• Log P: 4.3739824
• 摩尔折射率: 133.3807 cm^3
• 极化性: 51.85229 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -3.39
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8