2-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 597676
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)c2oc(cc2)C(N2CCCCC2)C)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(o1)C(N1CCCCC1)C
• InChI: InChI=1S/C21H26N2O2/c1-16(22-12-5-2-6-13-22)19-9-10-20(25-19)21(24)23-14-11-17-7-3-4-8-18(17)15-23/h3-4,7-10,16H,2,5-6,11-15H2,1H3
• InChIKey: CFUFSLQOLJGFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-[5-(1-piperidin-1-ylethyl)-2-furoyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.726764
• LogD (pH = 7.4): 2.4940984
• Log P: 3.2241855
• 摩尔折射率: 100.2239 cm^3
• 极化性: 38.101547 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.38
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3