N-{1-[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 863415
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: c1(n(ncc1)C1CCN(C2CC(CC(C2)(C)C)(C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C23H38N4O2/c1-22(2)13-19(14-23(3,4)16-22)26-10-6-18(7-11-26)27-20(5-9-24-27)25-21(28)17-8-12-29-15-17/h5,9,17-19H,6-8,10-16H2,1-4H3,(H,25,28)
• InChIKey: ONPPEXUIOHGOPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(3,3,5,5-tetramethylcyclohexyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.385166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63195366
• LogD (pH = 7.4): -0.22101068
• Log P: 2.860661
• 摩尔折射率: 127.5861 cm^3
• 极化性: 45.118507 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4