N-{2-[2-(piperidin-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-4-(trifluoromethyl)benzamide

• ChemBase编号: 438490
• 分子式: C24H26F3N3O2
• 平均质量: 445.4773496
• 单一同位素质量: 445.19771175
• SMILES: N1(C(=O)CN2CCCCC2)Cc2c(CC1)ccc(NC(=O)c1ccc(C(F)(F)F)cc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccc(cc1)C(F)(F)F)CN1CCCCC1
• InChI: InChI=1S/C24H26F3N3O2/c25-24(26,27)20-7-4-18(5-8-20)23(32)28-21-9-6-17-10-13-30(15-19(17)14-21)22(31)16-29-11-2-1-3-12-29/h4-9,14H,1-3,10-13,15-16H2,(H,28,32)
• InChIKey: BNXICWKUACGJJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(piperidin-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-{2-[2-(piperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}-4-(trifluoromethyl)benzamide
• 别名: N-[2-(1-piperidinylacetyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.53981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5731796
• LogD (pH = 7.4): 3.313492
• Log P: 3.8930233
• 摩尔折射率: 119.2597 cm^3
• 极化性: 43.624832 Å^3
• 极化表面积: 52.65 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: 4.4
• LOG S: -5.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4