3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 775315
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(nnc[nH]1)C1CCN(C(=O)CC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc[nH]1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H31N5O/c25-18(24-12-8-16(9-13-24)19-20-14-21-22-19)7-6-15-4-3-11-23-10-2-1-5-17(15)23/h14-17H,1-13H2,(H,20,21,22)/t15-,17+/m0/s1
• InChIKey: OJYDLVMSMJTKNF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: (1S,9aR)-1-{3-oxo-3-[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]propyl}octahydro-2H-quinolizine

理论计算性质

JChem

• Acid pKa: 10.076317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5692427
• LogD (pH = 7.4): -1.3630532
• Log P: 0.3812455
• 摩尔折射率: 100.3048 cm^3
• 极化性: 38.1205 Å^3
• 极化表面积: 65.12 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: 1.68
• LOG S: -3.15
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4