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

• ChemBase编号: 486753
• 分子式: C20H29ClN4
• 平均质量: 360.92406
• 单一同位素质量: 360.20807463
• SMILES: c1(cn(nc1)C)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN4/c1-23(14-19-12-22-24(2)15-19)13-18-4-3-10-25(16-18)11-9-17-5-7-20(21)8-6-17/h5-8,12,15,18H,3-4,9-11,13-14,16H2,1-2H3
• InChIKey: VVPPKPLAXZDAMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6209096
• LogD (pH = 7.4): 0.9860158
• Log P: 3.4886453
• 摩尔折射率: 117.8468 cm^3
• 极化性: 41.013367 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.28
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7