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

• ChemBase编号: 769652
• 分子式: C21H28ClN3O3
• 平均质量: 405.91832
• 单一同位素质量: 405.18191945
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCN2CCOCC2)Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C1CCC(CN1CCN1CCOCC1)C(=O)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C21H28ClN3O3/c22-19-3-1-2-16-14-25(7-6-18(16)19)21(27)17-4-5-20(26)24(15-17)9-8-23-10-12-28-13-11-23/h1-3,17H,4-15H2
• InChIKey: PPDDNPQHFSLBKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 5-[(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-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): 0.39639205
• LogD (pH = 7.4): 1.2415994
• Log P: 1.2762473
• 摩尔折射率: 109.2777 cm^3
• 极化性: 42.29094 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: 1.71
• LOG S: -0.47
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4