methyl (2S)-2-({2-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)-3-methylbutanoate

• ChemBase编号: 779694
• 分子式: C19H28N2O6S
• 平均质量: 412.50042
• 单一同位素质量: 412.16680763
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N[C@H](C(=O)OC)C(C)C)cccc2)CC1)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H28N2O6S/c1-13(2)17(19(23)26-3)20-18(22)15-7-5-6-8-16(15)27-14-9-11-21(12-10-14)28(4,24)25/h5-8,13-14,17H,9-12H2,1-4H3,(H,20,22)/t17-/m0/s1
• InChIKey: QEQTXRCGXVDXDG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({2-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-({2-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)-3-methylbutanoate
• 别名: methyl N-(2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-L-valinate

理论计算性质

JChem

• Acid pKa: 14.161103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.718767
• LogD (pH = 7.4): 0.7187669
• Log P: 0.718767
• 摩尔折射率: 104.1628 cm^3
• 极化性: 41.376743 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.16
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 5