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

• ChemBase编号: 835337
• 分子式: C23H35FN4
• 平均质量: 386.5492032
• 单一同位素质量: 386.28457536
• SMILES: n1c(cc([nH]1)CC(C)C)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)CC(C)C)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C23H35FN4/c1-18(2)13-22-14-23(26-25-22)17-27(3)15-20-5-4-11-28(16-20)12-10-19-6-8-21(24)9-7-19/h6-9,14,18,20H,4-5,10-13,15-17H2,1-3H3,(H,25,26)
• InChIKey: TVPDIWZAKVQGHQ-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-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)[(5-isobutyl-1H-pyrazol-3-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 14.354781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.04936774
• LogD (pH = 7.4): 2.250883
• Log P: 4.43877
• 摩尔折射率: 116.3435 cm^3
• 极化性: 44.33104 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 4.55
• LOG S: -4.34
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8