2-(2-{1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 507086
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN2Cc3c(CC2)cccc3)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5O2/c22-19(27)14-26-12-8-23-21(26)17-6-10-25(11-7-17)20(28)15-24-9-5-16-3-1-2-4-18(16)13-24/h1-4,8,12,17H,5-7,9-11,13-15H2,(H2,22,27)
• InChIKey: PMDNYFLSXYKCKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-{2-[1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.609359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1970322
• LogD (pH = 7.4): -0.036647774
• Log P: 0.24193756
• 摩尔折射率: 107.6057 cm^3
• 极化性: 41.24212 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.58
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5