N-(3-carbamoyl-4-fluorophenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 391481
• 分子式: C19H27FN4O3
• 平均质量: 378.4410832
• 单一同位素质量: 378.20671896
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Nc1cc(C(=O)N)c(cc1)F
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Nc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C19H27FN4O3/c20-17-5-4-14(13-16(17)18(21)25)22-19(26)24-7-2-1-3-15(24)6-8-23-9-11-27-12-10-23/h4-5,13,15H,1-3,6-12H2,(H2,21,25)(H,22,26)
• InChIKey: POIDDJVPZJOXKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-4-fluorophenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-carbamoyl-4-fluorophenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)-4-fluorophenyl]-2-(2-morpholin-4-ylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.425845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50294465
• LogD (pH = 7.4): 0.9168016
• Log P: 1.0883421
• 摩尔折射率: 102.4571 cm^3
• 极化性: 38.08468 Å^3
• 极化表面积: 87.9 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: 0.49
• LOG S: -2.38
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5