3-({1-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl}methyl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 760342
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H33N5O2/c1-2-25-18(21-22-20(25)27)14-15-8-12-24(13-9-15)19(26)16-6-5-11-23-10-4-3-7-17(16)23/h15-17H,2-14H2,1H3,(H,22,27)/t16-,17-/m1/s1
• InChIKey: IIIDUVZIDDXSOO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl}methyl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-({1-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]piperidin-4-yl}methyl)-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]-4-piperidinyl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.530215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7158364
• LogD (pH = 7.4): -0.113932595
• Log P: 1.3305424
• 摩尔折射率: 104.768 cm^3
• 极化性: 40.473675 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.66
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4