N-(3-chloro-4-fluorophenyl)-3-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}propanamide

• ChemBase编号: 493681
• 分子式: C22H30ClFN4O
• 平均质量: 420.9512032
• 单一同位素质量: 420.2092175
• SMILES: n1(nc(cc1C)C)CC(N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C22H30ClFN4O/c1-15-12-16(2)28(26-15)14-17(3)27-10-8-18(9-11-27)4-7-22(29)25-19-5-6-21(24)20(23)13-19/h5-6,12-13,17-18H,4,7-11,14H2,1-3H3,(H,25,29)
• InChIKey: GJJGSWHFXPGGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl}propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.134464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7352562
• LogD (pH = 7.4): 2.1775942
• Log P: 4.0545864
• 摩尔折射率: 127.997 cm^3
• 极化性: 43.995792 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -5.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7