N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 453874
• 分子式: C22H25F2N3O2S
• 平均质量: 433.5146064
• 单一同位素质量: 433.1635545
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H25F2N3O2S/c1-30-21-17(5-2-10-25-21)22(29)27-11-3-4-15(14-27)7-9-20(28)26-13-16-6-8-18(23)19(24)12-16/h2,5-6,8,10,12,15H,3-4,7,9,11,13-14H2,1H3,(H,26,28)
• InChIKey: QMQFQHSBDGICKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.896901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4868095
• LogD (pH = 7.4): 3.4870818
• Log P: 3.4870853
• 摩尔折射率: 115.0906 cm^3
• 极化性: 43.19451 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: 2.84
• LOG S: -6.15
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6