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

• ChemBase编号: 526957
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ccn1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O/c24-18(14-22-11-7-15-4-1-2-5-16(15)12-22)23-10-3-6-17(13-23)19-20-8-9-21-19/h1-2,4-5,8-9,17H,3,6-7,10-14H2,(H,20,21)
• InChIKey: TWMHFMBYPCUHMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8556063
• LogD (pH = 7.4): 1.2419246
• Log P: 1.5031283
• 摩尔折射率: 94.6482 cm^3
• 极化性: 36.34764 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.82
• LOG S: -3.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3