N,2-dimethyl-N-(2-phenyl-1-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}ethyl)furan-3-carboxamide

• ChemBase编号: 532795
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)CSc3ccncc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1)CSc1ccncc1
• InChI: InChI=1S/C27H31N3O3S/c1-20-24(12-17-33-20)27(32)29(2)25(18-21-6-4-3-5-7-21)22-10-15-30(16-11-22)26(31)19-34-23-8-13-28-14-9-23/h3-9,12-14,17,22,25H,10-11,15-16,18-19H2,1-2H3
• InChIKey: BIFVCYUDXDVIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(2-phenyl-1-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}ethyl)furan-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(2-phenyl-1-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}ethyl)furan-3-carboxamide
• 别名: N,2-dimethyl-N-(2-phenyl-1-{1-[(4-pyridinylthio)acetyl]-4-piperidinyl}ethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 18.848217
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.070095
• LogD (pH = 7.4): 3.1705444
• Log P: 3.1720333
• 摩尔折射率: 136.4195 cm^3
• 极化性: 52.026356 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.04
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8