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

• ChemBase编号: 840980
• 分子式: C23H30F2N2O
• 平均质量: 388.4939064
• 单一同位素质量: 388.23262003
• SMILES: c1(c(cc(cc1)OC)F)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: COc1ccc(c(c1)F)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C23H30F2N2O/c1-26(17-20-6-7-22(28-2)15-23(20)25)16-19-9-12-27(13-10-19)11-8-18-4-3-5-21(24)14-18/h3-7,14-15,19H,8-13,16-17H2,1-2H3
• InChIKey: AUDAPJSJVSDMCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2064896
• LogD (pH = 7.4): 2.1675177
• Log P: 4.5429163
• 摩尔折射率: 111.1334 cm^3
• 极化性: 42.399235 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.46
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7