({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 496410
• 分子式: C21H28ClN3
• 平均质量: 357.92012
• 单一同位素质量: 357.19717559
• SMILES: N1(CCc2ccc(Cl)cc2)CCC(CN(Cc2cnccc2)C)CC1
• Canonical SMILES: CN(Cc1cccnc1)CC1CCN(CC1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H28ClN3/c1-24(17-20-3-2-11-23-15-20)16-19-9-13-25(14-10-19)12-8-18-4-6-21(22)7-5-18/h2-7,11,15,19H,8-10,12-14,16-17H2,1H3
• InChIKey: WMGDVGXZPONCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(pyridin-3-ylmethyl)amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)methyl(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.545353
• LogD (pH = 7.4): 0.48099765
• Log P: 3.801556
• 摩尔折射率: 106.8853 cm^3
• 极化性: 41.562164 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -2.96
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7