3-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 754786
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C22H27N3O2S/c1-28-20-7-5-19(6-8-20)22(27)25-13-10-17(11-14-25)4-9-21(26)24-16-18-3-2-12-23-15-18/h2-3,5-8,12,15,17H,4,9-11,13-14,16H2,1H3,(H,24,26)
• InChIKey: ZYUGJRSVZLVRDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[4-(methylthio)benzoyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.148294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4567308
• LogD (pH = 7.4): 2.5282567
• Log P: 2.5292704
• 摩尔折射率: 114.4213 cm^3
• 极化性: 43.78952 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -5.15
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6