2,2-dimethyl-N-(1-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 407129
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(n2c(NC(=O)C(C)(C)C)ccn2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C23H30N4O2/c1-23(2,3)22(29)25-20-9-12-24-27(20)17-10-13-26(14-11-17)21(28)19-15-18(19)16-7-5-4-6-8-16/h4-9,12,17-19H,10-11,13-15H2,1-3H3,(H,25,29)/t18-,19+/m0/s1
• InChIKey: KLAKZRVZVQEYPJ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(2-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• 别名: 2,2-dimethyl-N-[1-(1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-4-piperidinyl)-1H-pyrazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9818892
• LogD (pH = 7.4): 2.981962
• Log P: 2.9819634
• 摩尔折射率: 124.5452 cm^3
• 极化性: 43.460827 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -6.3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5