N-(2-hydroxyethyl)-1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 353194
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(nnn(c1)C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C20H31N5O2/c1-15(2)17-5-3-16(4-6-17)13-24-10-7-18(8-11-24)25-14-19(22-23-25)20(27)21-9-12-26/h3,14,17-18,26H,1,4-13H2,2H3,(H,21,27)/t17-/m1/s1
• InChIKey: FISZPDQPMOKOTI-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.696349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8934003
• LogD (pH = 7.4): -0.27181113
• Log P: 1.2747194
• 摩尔折射率: 118.6586 cm^3
• 极化性: 40.5427 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -4.25
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7