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

• ChemBase编号: 657633
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(C(=O)CCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)CCn1ccnc1C
• InChI: InChI=1S/C21H28N4O/c1-17-22-10-15-23(17)14-9-21(26)24-12-7-20(8-13-24)25-11-6-18-4-2-3-5-19(18)16-25/h2-5,10,15,20H,6-9,11-14,16H2,1H3
• InChIKey: RHVYEYHPCIOIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 2-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}-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): -2.832314
• LogD (pH = 7.4): -0.44180346
• Log P: 1.3480899
• 摩尔折射率: 104.1231 cm^3
• 极化性: 39.955738 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.5
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4