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

• ChemBase编号: 541565
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CCCc2c[nH]nc2)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H27FN4O/c1-24(20(26)10-4-6-16-12-22-23-13-16)18-8-5-11-25(15-18)14-17-7-2-3-9-19(17)21/h2-3,7,9,12-13,18H,4-6,8,10-11,14-15H2,1H3,(H,22,23)
• InChIKey: YDTAYVREGLEVJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8268733
• LogD (pH = 7.4): 2.4548495
• Log P: 2.796109
• 摩尔折射率: 101.9299 cm^3
• 极化性: 38.644867 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.65
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7