N-(3-carbamoyl-4-fluorophenyl)-4-(pyridin-2-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 331392
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: C(=O)(N1CCC(CC1)OCc1ncccc1)Nc1cc(C(=O)N)c(cc1)F
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccn1)Nc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C19H21FN4O3/c20-17-5-4-13(11-16(17)18(21)25)23-19(26)24-9-6-15(7-10-24)27-12-14-3-1-2-8-22-14/h1-5,8,11,15H,6-7,9-10,12H2,(H2,21,25)(H,23,26)
• InChIKey: GUBDWGRBZBRCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-4-fluorophenyl)-4-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(3-carbamoyl-4-fluorophenyl)-4-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)-4-fluorophenyl]-4-(pyridin-2-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.428562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8594237
• LogD (pH = 7.4): 0.86746293
• Log P: 0.86756366
• 摩尔折射率: 99.0949 cm^3
• 极化性: 36.77646 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.06
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5