4-fluoro-N-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase编号: 643950
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1[nH]c(cc1CN1CC(CNC(=O)c2ccc(cc2)F)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C20H27FN4O/c1-14(2)19-10-18(23-24-19)13-25-9-3-4-15(12-25)11-22-20(26)16-5-7-17(21)8-6-16/h5-8,10,14-15H,3-4,9,11-13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: MLNPBPDVBGZXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC传统名: 4-fluoro-N-({1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.082948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1341989
• LogD (pH = 7.4): 2.6699066
• Log P: 2.9164133
• 摩尔折射率: 102.3429 cm^3
• 极化性: 38.35244 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.69
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5