N-(2-{[1-(carbamoylmethyl)piperidin-3-yl]formamido}ethyl)-4-fluorobenzamide

• ChemBase编号: 383817
• 分子式: C17H23FN4O3
• 平均质量: 350.3879232
• 单一同位素质量: 350.17541884
• SMILES: C1(C(=O)NCCNC(=O)c2ccc(cc2)F)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN4O3/c18-14-5-3-12(4-6-14)16(24)20-7-8-21-17(25)13-2-1-9-22(10-13)11-15(19)23/h3-6,13H,1-2,7-11H2,(H2,19,23)(H,20,24)(H,21,25)
• InChIKey: DLAMWWQBIIJAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[1-(carbamoylmethyl)piperidin-3-yl]formamido}ethyl)-4-fluorobenzamide
• IUPAC传统名: N-(2-{[1-(carbamoylmethyl)piperidin-3-yl]formamido}ethyl)-4-fluorobenzamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{2-[(4-fluorobenzoyl)amino]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.453786
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.571107
• LogD (pH = 7.4): -0.893156
• Log P: -0.4742991
• 摩尔折射率: 91.1222 cm^3
• 极化性: 34.54242 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.13
• LOG S: -3.18
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7