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

• ChemBase编号: 464441
• 分子式: C24H35FN4O
• 平均质量: 414.5593032
• 单一同位素质量: 414.27948998
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C24H35FN4O/c1-17(2)29-19(4)22(18(3)27-29)16-28-13-7-8-20(15-28)11-12-24(30)26-14-21-9-5-6-10-23(21)25/h5-6,9-10,17,20H,7-8,11-16H2,1-4H3,(H,26,30)
• InChIKey: CHPSTHGIFNZZRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.709243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5239516
• LogD (pH = 7.4): 2.2432053
• Log P: 3.51496
• 摩尔折射率: 131.4416 cm^3
• 极化性: 45.76398 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.48
• LOG S: -5.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7