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

• ChemBase编号: 693193
• 分子式: C23H26F2N2O2S
• 平均质量: 432.5265464
• 单一同位素质量: 432.16830552
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H26F2N2O2S/c1-30-21-7-3-2-6-18(21)23(29)27-12-4-5-16(15-27)9-11-22(28)26-14-17-8-10-19(24)20(25)13-17/h2-3,6-8,10,13,16H,4-5,9,11-12,14-15H2,1H3,(H,26,28)
• InChIKey: BBSJQZHPBOZSJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.034467
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1103
• LogD (pH = 7.4): 4.1103
• Log P: 4.1103005
• 摩尔折射率: 116.934 cm^3
• 极化性: 44.040947 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -6.22
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6