methyl 5-[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase编号: 621943
• 分子式: C21H29FN2O4
• 平均质量: 392.4643632
• 单一同位素质量: 392.21113564
• SMILES: N1(C(=O)CCCC(=O)OC)CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN2O4/c1-28-21(27)4-2-3-20(26)24-13-11-16(12-14-24)7-10-19(25)23-15-17-5-8-18(22)9-6-17/h5-6,8-9,16H,2-4,7,10-15H2,1H3,(H,23,25)
• InChIKey: VUOBEXPHGHECSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-5-oxopentanoate
• 别名: methyl 5-(4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 14.9049635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8225783
• LogD (pH = 7.4): 1.8225785
• Log P: 1.8225785
• 摩尔折射率: 103.6286 cm^3
• 极化性: 40.114777 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.63
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9