3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 592133
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N2O3/c26-20-6-3-7-21-22(20)19(15-28-21)23(27)24-12-9-18(10-13-24)25-11-8-16-4-1-2-5-17(16)14-25/h1-2,4-5,15,18H,3,6-14H2
• InChIKey: OXYSLEDFIUHJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.038285
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30276352
• LogD (pH = 7.4): 1.4700855
• Log P: 2.274624
• 摩尔折射率: 109.1167 cm^3
• 极化性: 41.037975 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.03
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2