ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(2,4,5-trimethoxyphenyl)methyl]amine

• ChemBase编号: 485702
• 分子式: C26H37FN2O3
• 平均质量: 444.5819832
• 单一同位素质量: 444.27882127
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1cc(OC)c(cc1OC)OC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C26H37FN2O3/c1-5-28(19-22-15-25(31-3)26(32-4)16-24(22)30-2)17-21-9-7-12-29(18-21)13-11-20-8-6-10-23(27)14-20/h6,8,10,14-16,21H,5,7,9,11-13,17-19H2,1-4H3
• InChIKey: MCQFCJVKCCYRFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(2,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(2,4,5-trimethoxyphenyl)methyl]amine
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-(2,4,5-trimethoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46263552
• LogD (pH = 7.4): 2.356272
• Log P: 4.483237
• 摩尔折射率: 128.4932 cm^3
• 极化性: 49.626163 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -3.37
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7