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

• ChemBase编号: 825521
• 分子式: C24H32ClFN2O2
• 平均质量: 434.9744832
• 单一同位素质量: 434.21363417
• SMILES: c1(c(c(CN(CC2CCN(CCc3cc(F)ccc3)CC2)C)ccc1OC)Cl)OC
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C24H32ClFN2O2/c1-27(17-20-7-8-22(29-2)24(30-3)23(20)25)16-19-10-13-28(14-11-19)12-9-18-5-4-6-21(26)15-18/h4-8,15,19H,9-14,16-17H2,1-3H3
• InChIKey: RYRZMMQCTJFDEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.93
• LOG S: -3.58
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.687571
• LogD (pH = 7.4): 2.6953328
• Log P: 4.8465877
• 摩尔折射率: 122.185 cm^3
• 极化性: 47.160896 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
• 质子受体: 4
• 质子供体: 0