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

• ChemBase编号: 429151
• 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)F)OC)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc(c(c1)OC)F)C
• InChI: InChI=1S/C24H33FN2O2/c1-26(16-20-8-11-23(25)24(15-20)29-3)17-21-5-4-13-27(18-21)14-12-19-6-9-22(28-2)10-7-19/h6-11,15,21H,4-5,12-14,16-18H2,1-3H3
• InChIKey: WYBXFRSISJFJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(4-fluoro-3-methoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: (4-fluoro-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): -1.093322
• LogD (pH = 7.4): 1.5486825
• Log P: 4.2841
• 摩尔折射率: 117.2814 cm^3
• 极化性: 45.267303 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: 4.67
• LOG S: -3.32
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7