5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one

• ChemBase编号: 548992
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCN2CCOCC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C23H33N3O5/c1-29-20-13-17-5-6-26(16-19(17)14-21(20)30-2)23(28)18-3-4-22(27)25(15-18)8-7-24-9-11-31-12-10-24/h13-14,18H,3-12,15-16H2,1-2H3
• InChIKey: KCXGBPYWAQURDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 5-[(6,7-dimethoxy-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5229952
• LogD (pH = 7.4): 0.32221225
• Log P: 0.3568601
• 摩尔折射率: 117.3993 cm^3
• 极化性: 45.464237 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.65
• LOG S: 0.35
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 4