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

• ChemBase编号: 772948
• 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(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CCCn1nc(c(c1)CN(CC1CCCN(C1)CCc1ccccc1F)C)C
• InChI: InChI=1S/C23H35FN4/c1-4-12-28-18-22(19(2)25-28)17-26(3)15-20-8-7-13-27(16-20)14-11-21-9-5-6-10-23(21)24/h5-6,9-10,18,20H,4,7-8,11-17H2,1-3H3
• InChIKey: BZXVWNFOSISHOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9302241
• LogD (pH = 7.4): 1.8876965
• Log P: 4.038003
• 摩尔折射率: 127.1225 cm^3
• 极化性: 44.24946 Å^3
• 极化表面积: 24.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.08
• 极化表面积: 24.3 Å^2