4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazine-2-carbonyl]morpholine

• ChemBase编号: 765741
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N1(C(C(=O)N2CCOCC2)CNCC1)C(=O)c1sc2c(c1)CCCC2
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cc2c(s1)CCCC2)N1CCOCC1
• InChI: InChI=1S/C18H25N3O3S/c22-17(20-7-9-24-10-8-20)14-12-19-5-6-21(14)18(23)16-11-13-3-1-2-4-15(13)25-16/h11,14,19H,1-10,12H2
• InChIKey: RLJDVZMTXZLZAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazine-2-carbonyl]morpholine
• IUPAC传统名: 4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazine-2-carbonyl]morpholine
• 别名: 4-{[1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-2-piperazinyl]carbonyl}morpholine

理论计算性质

JChem

• Acid pKa: 16.795141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22674637
• LogD (pH = 7.4): 1.1785059
• Log P: 1.3447336
• 摩尔折射率: 96.5154 cm^3
• 极化性: 36.90935 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: 1.53
• LOG S: -3.16
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2