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

• ChemBase编号: 374142
• 分子式: C24H33ClN2O2
• 平均质量: 416.98402
• 单一同位素质量: 416.22305599
• SMILES: c1(c(c(OC)ccc1)OC)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: COc1cccc(c1OC)CN(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H33ClN2O2/c1-26(18-21-7-4-8-23(28-2)24(21)29-3)16-20-6-5-14-27(17-20)15-13-19-9-11-22(25)12-10-19/h4,7-12,20H,5-6,13-18H2,1-3H3
• InChIKey: NLPGJEYPVMXWQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2643489
• LogD (pH = 7.4): 2.282425
• Log P: 4.745443
• 摩尔折射率: 121.8698 cm^3
• 极化性: 47.483753 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: 4.95
• LOG S: -3.26
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7