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

• ChemBase编号: 591804
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C20H30N4O/c1-15(2)18-6-4-17(5-7-18)14-23-12-9-19(10-13-23)24-20(8-11-21-24)22-16(3)25/h4,8,11,18-19H,1,5-7,9-10,12-14H2,2-3H3,(H,22,25)/t18-/m1/s1
• InChIKey: KXLFAHJKZCSEOP-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.613126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.98156303
• LogD (pH = 7.4): 0.6181626
• Log P: 2.212532
• 摩尔折射率: 114.5225 cm^3
• 极化性: 39.14969 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5