3-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 317088
• 分子式: C23H31FN4O2
• 平均质量: 414.5162432
• 单一同位素质量: 414.24310447
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C23H31FN4O2/c24-20-5-6-22(28-11-2-10-26-28)19(15-20)17-27-12-8-18(9-13-27)4-7-23(29)25-16-21-3-1-14-30-21/h2,5-6,10-11,15,18,21H,1,3-4,7-9,12-14,16-17H2,(H,25,29)
• InChIKey: RJRUVRPUNSSVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.848156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29013005
• LogD (pH = 7.4): 1.4343413
• Log P: 2.6847663
• 摩尔折射率: 115.7104 cm^3
• 极化性: 44.80827 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.32
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8