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

• ChemBase编号: 605846
• 分子式: C22H33FN4
• 平均质量: 372.5226232
• 单一同位素质量: 372.2689253
• SMILES: n1(ncc(c1)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C)C(C)C
• Canonical SMILES: CN(Cc1cnn(c1)C(C)C)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H33FN4/c1-18(2)27-17-21(14-24-27)16-25(3)15-20-8-11-26(12-9-20)10-7-19-5-4-6-22(23)13-19/h4-6,13-14,17-18,20H,7-12,15-16H2,1-3H3
• InChIKey: GGXGLBKSDCGUPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2441316
• LogD (pH = 7.4): 1.0383226
• Log P: 3.7591288
• 摩尔折射率: 122.5246 cm^3
• 极化性: 42.485718 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.75
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7