N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propanamide

• ChemBase编号: 775254
• 分子式: C19H23FN4O2S
• 平均质量: 390.4749232
• 单一同位素质量: 390.15257522
• SMILES: s1c(nnc1C1CC1)NC(=O)CCN1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: O=C(Nc1nnc(s1)C1CC1)CCN1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O2S/c20-15-5-3-14(4-6-15)19(26)8-11-24(12-9-19)10-7-16(25)21-18-23-22-17(27-18)13-1-2-13/h3-6,13,26H,1-2,7-12H2,(H,21,23,25)
• InChIKey: WMYCLCOSSLYTCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propanamide
• IUPAC传统名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propanamide
• 别名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.430905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5322941
• LogD (pH = 7.4): 1.212253
• Log P: 1.8106278
• 摩尔折射率: 104.1367 cm^3
• 极化性: 38.645798 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.58
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6