1-(oxan-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 435072
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(CC(C(=O)NCCSc2ncccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCSc1ccccn1
• InChI: InChI=1S/C18H27N3O2S/c22-18(20-9-13-24-17-5-1-2-8-19-17)15-4-3-10-21(14-15)16-6-11-23-12-7-16/h1-2,5,8,15-16H,3-4,6-7,9-14H2,(H,20,22)
• InChIKey: SIYYFBHKMZXCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(oxan-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]piperidine-3-carboxamide
• 别名: N-[2-(pyridin-2-ylthio)ethyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.498318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1176429
• LogD (pH = 7.4): -1.1896724
• Log P: 1.3441448
• 摩尔折射率: 98.6181 cm^3
• 极化性: 38.40049 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.26
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6