2-(morpholin-4-yl)-2-(pyridin-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 550518
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c24-20(23-9-7-16-4-1-2-5-18(16)15-23)19(17-6-3-8-21-14-17)22-10-12-25-13-11-22/h1-6,8,14,19H,7,9-13,15H2
• InChIKey: NQGQQHIWFVQBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 2-[morpholin-4-yl(pyridin-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.399506
• LogD (pH = 7.4): 1.5705144
• Log P: 1.5731804
• 摩尔折射率: 96.886 cm^3
• 极化性: 37.55693 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3