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

• ChemBase编号: 594008
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(n(ncc1)C1CCN(CC1)C(COc1ccccc1)C)NC(=O)C(C)(C)C
• Canonical SMILES: CC(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)COc1ccccc1
• InChI: InChI=1S/C22H32N4O2/c1-17(16-28-19-8-6-5-7-9-19)25-14-11-18(12-15-25)26-20(10-13-23-26)24-21(27)22(2,3)4/h5-10,13,17-18H,11-12,14-16H2,1-4H3,(H,24,27)
• InChIKey: QYYZCYGCEILSJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.37846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6133789
• LogD (pH = 7.4): 2.3282626
• Log P: 3.6150744
• 摩尔折射率: 123.2022 cm^3
• 极化性: 43.26406 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.04
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7