({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 377896
• 分子式: C23H35FN4
• 平均质量: 386.5492032
• 单一同位素质量: 386.28457536
• SMILES: c1(c(n(nc1)CCC)C)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CCCn1ncc(c1C)CN(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C23H35FN4/c1-4-12-28-19(2)22(15-25-28)18-26(3)16-21-6-5-13-27(17-21)14-11-20-7-9-23(24)10-8-20/h7-10,15,21H,4-6,11-14,16-18H2,1-3H3
• InChIKey: OECUMCAFNRGZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-3-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): -1.048898
• LogD (pH = 7.4): 1.6292185
• Log P: 4.106194
• 摩尔折射率: 127.6807 cm^3
• 极化性: 44.24916 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: -4.14
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7