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

• ChemBase编号: 381749
• 分子式: C25H30F2N4
• 平均质量: 424.5293064
• 单一同位素质量: 424.24385342
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1cccc(c1)F)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H30F2N4/c1-30(18-22-15-28-29-25(22)21-5-2-6-24(27)14-21)16-20-4-3-12-31(17-20)13-11-19-7-9-23(26)10-8-19/h2,5-10,14-15,20H,3-4,11-13,16-18H2,1H3,(H,28,29)
• InChIKey: RJCGXRRJUWUPCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.417048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45961645
• LogD (pH = 7.4): 2.2217944
• Log P: 5.079404
• 摩尔折射率: 123.023 cm^3
• 极化性: 47.64091 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.81
• LOG S: -4.68
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8