1-[5-(1-cyclobutanecarbonylpyrrolidin-2-yl)thiophene-2-carbonyl]-3,3-difluoropiperidine

• ChemBase编号: 380771
• 分子式: C19H24F2N2O2S
• 平均质量: 382.4678664
• 单一同位素质量: 382.15265546
• SMILES: N1(C(=O)C2CCC2)C(c2sc(C(=O)N3CC(F)(F)CCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N1CCCC(C1)(F)F)C1CCC1
• InChI: InChI=1S/C19H24F2N2O2S/c20-19(21)9-3-10-22(12-19)18(25)16-8-7-15(26-16)14-6-2-11-23(14)17(24)13-4-1-5-13/h7-8,13-14H,1-6,9-12H2
• InChIKey: FUYMNKVSFMSLEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1-cyclobutanecarbonylpyrrolidin-2-yl)thiophene-2-carbonyl]-3,3-difluoropiperidine
• IUPAC传统名: 1-[5-(1-cyclobutanecarbonylpyrrolidin-2-yl)thiophene-2-carbonyl]-3,3-difluoropiperidine
• 别名: 1-({5-[1-(cyclobutylcarbonyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)-3,3-difluoropiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.052518
• LogD (pH = 7.4): 3.0525184
• Log P: 3.0525184
• 摩尔折射率: 95.9485 cm^3
• 极化性: 36.19224 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.37
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3