methyl 5-[3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase编号: 354691
• 分子式: C21H28F2N2O4
• 平均质量: 410.4548264
• 单一同位素质量: 410.20171383
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H28F2N2O4/c1-29-21(28)6-2-5-20(27)25-11-3-4-15(14-25)8-10-19(26)24-13-16-7-9-17(22)18(23)12-16/h7,9,12,15H,2-6,8,10-11,13-14H2,1H3,(H,24,26)
• InChIKey: LVFMYFBNQZXJGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.257344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0432339
• LogD (pH = 7.4): 2.043234
• Log P: 2.0432343
• 摩尔折射率: 103.768 cm^3
• 极化性: 39.85585 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: 2.0
• LOG S: -4.96
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9