ethyl 3-{[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]amino}propanoate

• ChemBase编号: 607593
• 分子式: C21H30FN3O4
• 平均质量: 407.4790032
• 单一同位素质量: 407.22203468
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3O4/c1-2-29-20(27)9-12-23-21(28)25-13-10-16(11-14-25)5-8-19(26)24-15-17-3-6-18(22)7-4-17/h3-4,6-7,16H,2,5,8-15H2,1H3,(H,23,28)(H,24,26)
• InChIKey: ZBTREOCOOYLKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]amino}propanoate
• IUPAC传统名: ethyl 3-[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonylamino]propanoate
• 别名: ethyl N-[(4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]-beta-alaninate

理论计算性质

JChem

• LogD (pH = 7.4): 1.5150816
• Log P: 1.5150816
• 摩尔折射率: 107.2403 cm^3
• 极化性: 41.269245 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.693099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5150815

Provided by Chembridge

• Log P: 2.66
• LOG S: -6.22
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2