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

• ChemBase编号: 699610
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C26H31FN4O/c1-30(18-21-6-3-2-4-7-21)25(32)11-10-20-12-14-31(15-13-20)19-23-17-28-29-26(23)22-8-5-9-24(27)16-22/h2-9,16-17,20H,10-15,18-19H2,1H3,(H,28,29)
• InChIKey: XGCSIFFRBQKXPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2566011
• LogD (pH = 7.4): 2.842249
• Log P: 4.465768
• 摩尔折射率: 127.0549 cm^3
• 极化性: 49.599274 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.98
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8