3-phenoxy-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: 599015
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C)CCOc1ccccc1
• InChI: InChI=1S/C27H36N4O2/c1-21(2)23-10-8-22(9-11-23)20-30-17-13-24(14-18-30)31-26(12-16-28-31)29-27(32)15-19-33-25-6-4-3-5-7-25/h3-8,12,16,23-24H,1,9-11,13-15,17-20H2,2H3,(H,29,32)/t23-/m1/s1
• InChIKey: RZIRHYIJPCTMCB-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-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: 3-phenoxy-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]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.469359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7724303
• LogD (pH = 7.4): 2.3722243
• Log P: 3.9664483
• 摩尔折射率: 145.184 cm^3
• 极化性: 51.268612 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.99
• LOG S: -7.01
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9