3-[3-(morpholin-4-yl)-3-oxopropyl]-N-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 534734
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1(C(=O)NCCc2sccc2)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCOCC1)NCCc1cccs1
• InChI: InChI=1S/C19H29N3O3S/c23-18(21-10-12-25-13-11-21)6-5-16-3-1-9-22(15-16)19(24)20-8-7-17-4-2-14-26-17/h2,4,14,16H,1,3,5-13,15H2,(H,20,24)
• InChIKey: KFCKCZZVMHBTKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(morpholin-4-yl)-3-oxopropyl]-N-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[3-(morpholin-4-yl)-3-oxopropyl]-N-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• 别名: 3-(3-morpholin-4-yl-3-oxopropyl)-N-[2-(2-thienyl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.202711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4393531
• LogD (pH = 7.4): 1.4393536
• Log P: 1.4393536
• 摩尔折射率: 102.3717 cm^3
• 极化性: 39.43282 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.89
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6