1-[(2,3-difluorophenyl)methyl]-4-[1-(1,2,3-thiadiazole-4-carbonyl)pyrrolidin-3-yl]piperidine

• ChemBase编号: 437499
• 分子式: C19H22F2N4OS
• 平均质量: 392.4659864
• 单一同位素质量: 392.14823878
• SMILES: N1(C(=O)c2nnsc2)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: Fc1cccc(c1F)CN1CCC(CC1)C1CCN(C1)C(=O)c1csnn1
• InChI: InChI=1S/C19H22F2N4OS/c20-16-3-1-2-15(18(16)21)10-24-7-4-13(5-8-24)14-6-9-25(11-14)19(26)17-12-27-23-22-17/h1-3,12-14H,4-11H2
• InChIKey: JZSLYJJBAASIPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(1,2,3-thiadiazole-4-carbonyl)pyrrolidin-3-yl]piperidine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(1,2,3-thiadiazole-4-carbonyl)pyrrolidin-3-yl]piperidine
• 别名: 1-(2,3-difluorobenzyl)-4-[1-(1,2,3-thiadiazol-4-ylcarbonyl)-3-pyrrolidinyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.806745
• LogD (pH = 7.4): 2.5159044
• Log P: 3.001165
• 摩尔折射率: 101.5883 cm^3
• 极化性: 37.626717 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.79
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4