2,2-dimethyl-N-[1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase编号: 731576
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C23H36N4O/c1-17(2)19-8-6-18(7-9-19)16-26-14-11-20(12-15-26)27-21(10-13-24-27)25-22(28)23(3,4)5/h6,10,13,19-20H,1,7-9,11-12,14-16H2,2-5H3,(H,25,28)/t19-/m1/s1
• InChIKey: QOXLDWSWINSZGR-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide
• IUPAC传统名: 2,2-dimethyl-N-[2-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)pyrazol-3-yl]propanamide
• 别名: N-[1-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.3784685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8181132
• LogD (pH = 7.4): 2.4179628
• Log P: 4.0120683
• 摩尔折射率: 128.2249 cm^3
• 极化性: 44.68075 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -6.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6