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

• ChemBase编号: 826170
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: N1(C(=O)CCC(=O)OC)CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O4/c1-27-20(26)9-8-19(25)23-12-10-15(11-13-23)4-7-18(24)22-14-16-2-5-17(21)6-3-16/h2-3,5-6,15H,4,7-14H2,1H3,(H,22,24)
• InChIKey: ZOTDPPAWOYGHNB-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.3780098
• LogD (pH = 7.4): 1.3780099
• Log P: 1.3780099
• 摩尔折射率: 99.0276 cm^3
• 极化性: 38.28343 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 1.7
• LOG S: -4.23
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8