12-[3-(morpholin-4-yl)piperidine-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase编号: 385957
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1CC(N2CCOCC2)CCC1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCNC(=O)c1s2)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C21H25N3O3S/c25-20-19-16(5-6-22-20)17-12-14(3-4-18(17)28-19)21(26)24-7-1-2-15(13-24)23-8-10-27-11-9-23/h3-4,12,15H,1-2,5-11,13H2,(H,22,25)
• InChIKey: KYIWVSITMVNDCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-[3-(morpholin-4-yl)piperidine-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• IUPAC传统名: 12-[3-(morpholin-4-yl)piperidine-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• 别名: 6-{[3-(4-morpholinyl)-1-piperidinyl]carbonyl}-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.074056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4884945
• LogD (pH = 7.4): 1.589632
• Log P: 1.6596159
• 摩尔折射率: 109.6435 cm^3
• 极化性: 42.47514 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.91
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2