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

• ChemBase编号: 567190
• 分子式: C23H31FN4O2
• 平均质量: 414.5162432
• 单一同位素质量: 414.24310447
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C23H31FN4O2/c24-20-4-1-3-18(13-20)23-19(14-26-27-23)16-28-10-8-17(9-11-28)6-7-22(29)25-15-21-5-2-12-30-21/h1,3-4,13-14,17,21H,2,5-12,15-16H2,(H,25,29)(H,26,27)
• InChIKey: KFLYPUBPHRNOQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.4024935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27295902
• LogD (pH = 7.4): 1.3126888
• Log P: 2.9362075
• 摩尔折射率: 115.8003 cm^3
• 极化性: 45.482433 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 2.85
• LOG S: -3.9
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8