({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 586565
• 分子式: C23H35ClN4
• 平均质量: 403.0038
• 单一同位素质量: 402.25502482
• SMILES: c1(c(n(nc1)CCC)C)CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CCCn1ncc(c1C)CN(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H35ClN4/c1-4-12-28-19(2)22(16-25-28)18-26(3)17-21-10-14-27(15-11-21)13-9-20-5-7-23(24)8-6-20/h5-8,16,21H,4,9-15,17-18H2,1-3H3
• InChIKey: SHEWYFYGTZBEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(5-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)methyl[(5-methyl-1-propyl-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): -1.7627642
• LogD (pH = 7.4): 1.3042688
• Log P: 4.52598
• 摩尔折射率: 132.3679 cm^3
• 极化性: 46.46504 Å^3
• 极化表面积: 24.3 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: 4.68
• LOG S: -4.46
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7