N-({1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 471398
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)CSc2ccccc2)CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccco1)CSc1ccccc1
• InChI: InChI=1S/C19H22N2O3S/c22-18(14-25-16-7-2-1-3-8-16)21-10-4-6-15(13-21)12-20-19(23)17-9-5-11-24-17/h1-3,5,7-9,11,15H,4,6,10,12-14H2,(H,20,23)
• InChIKey: LCUCUKQUERSZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-({1-[2-(phenylthio)acetyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025757
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8551248
• LogD (pH = 7.4): 1.8551247
• Log P: 1.8551248
• 摩尔折射率: 99.2709 cm^3
• 极化性: 37.894886 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.28
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6