3-[(methylsulfanyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 490632
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(N1CC(CSC)CCC1)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C19H23N3O2S/c1-25-14-15-4-3-11-22(13-15)19(23)21-16-6-8-17(9-7-16)24-18-5-2-10-20-12-18/h2,5-10,12,15H,3-4,11,13-14H2,1H3,(H,21,23)
• InChIKey: IBIKSGGRBMUFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylsulfanyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[(methylsulfanyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide
• 别名: 3-[(methylthio)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.880007
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0186377
• LogD (pH = 7.4): 3.0653355
• Log P: 3.0659733
• 摩尔折射率: 102.5981 cm^3
• 极化性: 39.150997 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5