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

• ChemBase编号: 561424
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)CCC2CCN(C(=O)Cc3nc[nH]c3)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C22H28N4O2/c27-21(26-12-9-18-3-1-2-4-19(18)15-26)6-5-17-7-10-25(11-8-17)22(28)13-20-14-23-16-24-20/h1-4,14,16-17H,5-13,15H2,(H,23,24)
• InChIKey: LNAYTMUWWLSEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(1H-imidazol-4-yl)acetyl]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-[2-(1H-imidazol-4-yl)acetyl]piperidin-4-yl}propan-1-one
• 别名: 2-{3-[1-(1H-imidazol-4-ylacetyl)piperidin-4-yl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 12.99872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91302294
• LogD (pH = 7.4): 1.5930465
• Log P: 1.6298358
• 摩尔折射率: 108.6598 cm^3
• 极化性: 41.6303 Å^3
• 极化表面积: 69.3 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: 1.42
• LOG S: -3.19
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5