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

• ChemBase编号: 363386
• 分子式: C16H21ClN2O6S
• 平均质量: 404.86574
• 单一同位素质量: 404.08088508
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCC(=O)OC)cc2)Cl)CC1)C
• Canonical SMILES: COC(=O)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H21ClN2O6S/c1-24-15(20)10-18-16(21)11-3-4-14(13(17)9-11)25-12-5-7-19(8-6-12)26(2,22)23/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,21)
• InChIKey: QLLCDBIESLRJOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.614093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13344786
• LogD (pH = 7.4): -0.1334478
• Log P: -0.13344777
• 摩尔折射率: 95.4781 cm^3
• 极化性: 37.856014 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.94
• LOG S: -4.35
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 5