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

• ChemBase编号: 415758
• 分子式: C23H35FN4
• 平均质量: 386.5492032
• 单一同位素质量: 386.28457536
• SMILES: c1(c(nn(c1)CCC)C)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: CCCn1nc(c(c1)CN(CC1CCN(CC1)CCc1ccc(cc1)F)C)C
• InChI: InChI=1S/C23H35FN4/c1-4-12-28-18-22(19(2)25-28)17-26(3)16-21-10-14-27(15-11-21)13-9-20-5-7-23(24)8-6-20/h5-8,18,21H,4,9-17H2,1-3H3
• InChIKey: TWZQAQKQPXMLRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(3-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl[(3-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): -2.2325404
• LogD (pH = 7.4): 0.8930239
• Log P: 3.9964464
• 摩尔折射率: 127.2213 cm^3
• 极化性: 44.24768 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: 4.12
• LOG S: -4.17
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7