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

• ChemBase编号: 735589
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CCC2CCN(Cc3nc[nH]c3)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C21H28N4O/c26-21(25-12-9-18-3-1-2-4-19(18)14-25)6-5-17-7-10-24(11-8-17)15-20-13-22-16-23-20/h1-4,13,16-17H,5-12,14-15H2,(H,22,23)
• InChIKey: VVUIGGRAFNPDIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.90865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30206957
• LogD (pH = 7.4): 1.3106377
• Log P: 1.9886963
• 摩尔折射率: 104.1291 cm^3
• 极化性: 40.108845 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.25
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5