4-ethyl-1-methyl-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 689398
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1(c(=O)n(nc1C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C20H32N4O/c1-5-24-19(21-22(4)20(24)25)18-10-12-23(13-11-18)14-16-6-8-17(9-7-16)15(2)3/h6,17-18H,2,5,7-14H2,1,3-4H3/t17-/m1/s1
• InChIKey: NKLSIPZMHHXMMI-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(1-{[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}piperidin-4-yl)-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.02996373
• LogD (pH = 7.4): 1.546365
• Log P: 3.188546
• 摩尔折射率: 103.4276 cm^3
• 极化性: 39.496113 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.89
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5