[(3-chloro-4,5-dimethoxyphenyl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 458049
• 分子式: C24H32ClFN2O2
• 平均质量: 434.9744832
• 单一同位素质量: 434.21363417
• SMILES: c1(c(cc(cc1OC)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C)Cl)OC
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C24H32ClFN2O2/c1-27(17-20-14-22(25)24(30-3)23(15-20)29-2)16-19-8-11-28(12-9-19)10-7-18-5-4-6-21(26)13-18/h4-6,13-15,19H,7-12,16-17H2,1-3H3
• InChIKey: CYGUGSOEEHZSCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-4,5-dimethoxyphenyl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(3-chloro-4,5-dimethoxyphenyl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (3-chloro-4,5-dimethoxybenzyl)({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2790669
• LogD (pH = 7.4): 1.8949928
• Log P: 4.8465877
• 摩尔折射率: 122.185 cm^3
• 极化性: 47.157333 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: 4.93
• LOG S: -4.05
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7