N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 576993
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2=CCCCC2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C21H30N4O3/c26-20(14-16-4-2-1-3-5-16)24-11-7-18(8-12-24)25-19(6-10-22-25)23-21(27)17-9-13-28-15-17/h4,6,10,17-18H,1-3,5,7-9,11-15H2,(H,23,27)
• InChIKey: LPVVZIGEGFUDAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0106021
• LogD (pH = 7.4): 1.0106752
• Log P: 1.0106765
• 摩尔折射率: 119.423 cm^3
• 极化性: 40.979137 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -5.04
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5