1-[2-(methylsulfanyl)acetyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 552223
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: N1(C(=O)CSC)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H23N3O3S/c1-27-14-19(24)23-11-5-6-15(13-23)20(25)22-17-8-2-3-9-18(17)26-16-7-4-10-21-12-16/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3,(H,22,25)
• InChIKey: VWLRCCXWWQVUIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)acetyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(methylsulfanyl)acetyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-[(methylthio)acetyl]-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9300888
• LogD (pH = 7.4): 1.9759417
• Log P: 1.9765732
• 摩尔折射率: 107.3286 cm^3
• 极化性: 41.078262 Å^3
• 极化表面积: 71.53 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: 2.03
• LOG S: -4.06
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5