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

• ChemBase编号: 738344
• 分子式: C27H30FN3O3S
• 平均质量: 495.6088032
• 单一同位素质量: 495.19919106
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(C(=O)CSc3ncccc3)CC2)C)c(occ1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F)CSc1ccccn1
• InChI: InChI=1S/C27H30FN3O3S/c1-19-22(12-16-34-19)27(33)30(2)24(17-21-7-3-4-8-23(21)28)20-10-14-31(15-11-20)26(32)18-35-25-9-5-6-13-29-25/h3-9,12-13,16,20,24H,10-11,14-15,17-18H2,1-2H3
• InChIKey: HDNKBKOXKCVERR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 51.717873 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
• Acid pKa: 18.791613
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9063454
• LogD (pH = 7.4): 3.9091568
• Log P: 3.9091928
• 摩尔折射率: 136.9494 cm^3

Provided by Chembridge

• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -5.17