1-(4-{4-[(4aS,8aS)-decahydroisoquinolin-2-ylmethyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 564317
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1n(cc(n1)CN1C[C@@H]2[C@H](CC1)CCCC2)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)n1nnc(c1)CN1CC[C@H]2[C@@H](C1)CCCC2
• InChI: InChI=1S/C19H31N5O/c1-15(25)23-10-7-19(8-11-23)24-14-18(20-21-24)13-22-9-6-16-4-2-3-5-17(16)12-22/h14,16-17,19H,2-13H2,1H3/t16-,17+/m0/s1
• InChIKey: URLFJMKDVFGNPU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(4aS,8aS)-decahydroisoquinolin-2-ylmethyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(4aS,8aS)-octahydro-1H-isoquinolin-2-ylmethyl]-1,2,3-triazol-1-yl}piperidin-1-yl)ethanone
• 别名: (4aS*,8aS*)-2-{[1-(1-acetylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2802852
• LogD (pH = 7.4): 0.48773974
• Log P: 1.2245686
• 摩尔折射率: 109.6232 cm^3
• 极化性: 38.11365 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.22
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3