4-{1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 755919
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3sccc3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C20H29N3O3S/c24-19(22-10-12-26-13-11-22)16-3-1-7-23(15-16)17-5-8-21(9-6-17)20(25)18-4-2-14-27-18/h2,4,14,16-17H,1,3,5-13,15H2
• InChIKey: FTLBLDITIMUGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 3-(morpholin-4-ylcarbonyl)-1'-(2-thienylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4997592
• LogD (pH = 7.4): -1.1498733
• Log P: 0.8618529
• 摩尔折射率: 106.1888 cm^3
• 极化性: 40.73368 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.2
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3