ethyl 2-{[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]amino}acetate

• ChemBase编号: 561622
• 分子式: C20H28FN3O4
• 平均质量: 393.4524232
• 单一同位素质量: 393.20638461
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(F)cccc2)CCC1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C20H28FN3O4/c1-2-28-19(26)13-23-20(27)24-11-5-6-15(14-24)9-10-18(25)22-12-16-7-3-4-8-17(16)21/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,22,25)(H,23,27)
• InChIKey: ACDYPNNNGBYFSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonylamino]acetate
• 别名: ethyl N-[(3-{3-[(2-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 14.5598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3560226
• LogD (pH = 7.4): 1.3560226
• Log P: 1.3560227
• 摩尔折射率: 102.4639 cm^3
• 极化性: 39.439182 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -5.45
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7