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

• ChemBase编号: 741686
• 分子式: C23H26F2N2O2S
• 平均质量: 432.5265464
• 单一同位素质量: 432.16830552
• SMILES: N1(C(=O)CSc2ccccc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C23H26F2N2O2S/c24-20-10-8-18(13-21(20)25)14-26-22(28)11-9-17-5-4-12-27(15-17)23(29)16-30-19-6-2-1-3-7-19/h1-3,6-8,10,13,17H,4-5,9,11-12,14-16H2,(H,26,28)
• InChIKey: AESQLKZRLCPMRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.166827
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.619367
• LogD (pH = 7.4): 3.619367
• Log P: 3.619367
• 摩尔折射率: 115.91 cm^3
• 极化性: 44.250526 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8