4-{2-[(2-methoxyethyl)carbamoyl]ethyl}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 840862
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCCOC)Nc1c(SC)cccc1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)C(=O)Nc1ccccc1SC
• InChI: InChI=1S/C19H29N3O3S/c1-25-14-11-20-18(23)8-7-15-9-12-22(13-10-15)19(24)21-16-5-3-4-6-17(16)26-2/h3-6,15H,7-14H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: SXLBOCIDUDQNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-methoxyethyl)carbamoyl]ethyl}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-{2-[(2-methoxyethyl)carbamoyl]ethyl}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 4-{3-[(2-methoxyethyl)amino]-3-oxopropyl}-N-[2-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.459904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0290184
• LogD (pH = 7.4): 2.029015
• Log P: 2.0290186
• 摩尔折射率: 107.4704 cm^3
• 极化性: 40.82824 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -4.43
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6