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

• ChemBase编号: 717090
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2cnccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O2/c1-20(2,3)19(27)23-17-6-10-22-25(17)16-7-11-24(12-8-16)18(26)13-15-5-4-9-21-14-15/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3,(H,23,27)
• InChIKey: RMBIYJIELGPWHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(2-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• 别名: 2,2-dimethyl-N-{1-[1-(3-pyridinylacetyl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.3784485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3169037
• LogD (pH = 7.4): 1.3968633
• Log P: 1.3980116
• 摩尔折射率: 115.0674 cm^3
• 极化性: 39.61573 Å^3
• 极化表面积: 80.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.73
• 极化表面积: 80.12 Å^2