1-[2-(morpholine-4-carbonyl)piperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 460692
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(C(=O)N2CCOCC2)CNCC1)C(=O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCOCC1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H28N4O3/c25-19(15-22-7-5-16-3-1-2-4-17(16)14-22)24-8-6-21-13-18(24)20(26)23-9-11-27-12-10-23/h1-4,18,21H,5-15H2
• InChIKey: LOJSGYVAWBDCPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholine-4-carbonyl)piperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
• 别名: 2-{2-[2-(4-morpholinylcarbonyl)-1-piperazinyl]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Log P: -0.3511558
• 摩尔折射率: 102.8859 cm^3
• 极化性: 40.01515 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.806719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.189669
• LogD (pH = 7.4): -0.604428

Provided by Chembridge

• Log P: 1.21
• LOG S: -2.95
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1