N-[1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase编号: 645942
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C24H31N5O/c1-18(2)20-7-5-19(6-8-20)17-28-14-10-22(11-15-28)29-23(9-13-26-29)27-24(30)21-4-3-12-25-16-21/h3-5,9,12-13,16,20,22H,1,6-8,10-11,14-15,17H2,2H3,(H,27,30)/t20-/m1/s1
• InChIKey: SIBADONQNVBCIW-HXUWFJFHSA-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]pyridine-3-carboxamide
• 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]pyridine-3-carboxamide
• 别名: N-[1-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3482864
• LogD (pH = 7.4): 1.2558458
• Log P: 2.8490338
• 摩尔折射率: 133.0361 cm^3
• 极化性: 45.983353 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.66
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6