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

• ChemBase编号: 469762
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: N1(CC(CN(Cc2cc(c(cc2)OC)OC)C)CCC1)CCc1ccc(F)cc1
• Canonical SMILES: COc1cc(ccc1OC)CN(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C24H33FN2O2/c1-26(16-20-8-11-23(28-2)24(15-20)29-3)17-21-5-4-13-27(18-21)14-12-19-6-9-22(25)10-7-19/h6-11,15,21H,4-5,12-14,16-18H2,1-3H3
• InChIKey: WCRABKVSJIARSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.161208
• LogD (pH = 7.4): 1.537319
• Log P: 4.2841
• 摩尔折射率: 117.2814 cm^3
• 极化性: 45.26906 Å^3

Provided by Chembridge

• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -3.35