2-(1H-imidazol-1-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 823217
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(C(=O)Cn2cncc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)Cn1cncc1
• InChI: InChI=1S/C19H24N4O/c24-19(14-21-12-8-20-15-21)22-10-6-18(7-11-22)23-9-5-16-3-1-2-4-17(16)13-23/h1-4,8,12,15,18H,5-7,9-11,13-14H2
• InChIKey: OQXNUTVPXVUADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(imidazol-1-yl)ethanone
• 别名: 2-[1-(1H-imidazol-1-ylacetyl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7037313
• LogD (pH = 7.4): -0.6175428
• Log P: 0.98801243
• 摩尔折射率: 94.983 cm^3
• 极化性: 36.3474 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3