2-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 549836
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCc2c(C1)cccc2)C1CC1
• InChI: InChI=1S/C25H28N2O3/c28-24(19-5-6-19)26-15-12-23(13-16-26)30-22-9-7-20(8-10-22)25(29)27-14-11-18-3-1-2-4-21(18)17-27/h1-4,7-10,19,23H,5-6,11-17H2
• InChIKey: UYERPBOTZVPKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-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): 2.9114249
• LogD (pH = 7.4): 2.9114254
• Log P: 2.9114254
• 摩尔折射率: 116.4367 cm^3
• 极化性: 44.543884 Å^3
• 极化表面积: 49.85 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: 2.31
• LOG S: -4.87
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4