4-[1-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-2-carbonyl]morpholine

• ChemBase编号: 859434
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(C(=O)N2C(C(=O)N3CCOCC3)CNCC2)sc2c(c1C)cccc2
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1sc2c(c1C)cccc2)N1CCOCC1
• InChI: InChI=1S/C19H23N3O3S/c1-13-14-4-2-3-5-16(14)26-17(13)19(24)22-7-6-20-12-15(22)18(23)21-8-10-25-11-9-21/h2-5,15,20H,6-12H2,1H3
• InChIKey: VZTUOYRIHANIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-2-carbonyl]morpholine
• IUPAC传统名: 4-[1-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-2-carbonyl]morpholine
• 别名: 4-({1-[(3-methyl-1-benzothien-2-yl)carbonyl]-2-piperazinyl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.795135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20243566
• LogD (pH = 7.4): 1.2028166
• Log P: 1.3690442
• 摩尔折射率: 100.3706 cm^3
• 极化性: 39.653492 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: 2.08
• LOG S: -3.7
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2