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

• ChemBase编号: 466511
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(Oc2ccccc2)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(Oc1ccccc1)C)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C22H30N4O3/c1-16(29-18-8-6-5-7-9-18)20(27)25-14-11-17(12-15-25)26-19(10-13-23-26)24-21(28)22(2,3)4/h5-10,13,16-17H,11-12,14-15H2,1-4H3,(H,24,28)
• InChIKey: DXGUYIRUAKUUQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.866938
• LogD (pH = 7.4): 2.8670106
• Log P: 2.867012
• 摩尔折射率: 122.9584 cm^3
• 极化性: 43.033188 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.01
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6