1-[2-(morpholin-4-yl)ethyl]-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-2-one

• ChemBase编号: 839482
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCN2CCOCC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C1CCC(CN1CCN1CCOCC1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H29N3O3/c25-20-6-5-19(16-23(20)10-9-22-11-13-27-14-12-22)21(26)24-8-7-17-3-1-2-4-18(17)15-24/h1-4,19H,5-16H2
• InChIKey: ACHKVWQEPCHLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-2-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-[2-(4-morpholinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20765261
• LogD (pH = 7.4): 0.63755476
• Log P: 0.67220265
• 摩尔折射率: 104.4729 cm^3
• 极化性: 40.40041 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: 0.13
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4