methyl 2-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)-4-(methylsulfanyl)butanoate

• ChemBase编号: 686186
• 分子式: C22H30N2O5S
• 平均质量: 434.549
• 单一同位素质量: 434.18754307
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(C(=O)OC)CCSC)cc1)C1CC1
• Canonical SMILES: COC(=O)C(NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)CCSC
• InChI: InChI=1S/C22H30N2O5S/c1-28-22(27)19(11-14-30-2)23-20(25)15-5-7-17(8-6-15)29-18-9-12-24(13-10-18)21(26)16-3-4-16/h5-8,16,18-19H,3-4,9-14H2,1-2H3,(H,23,25)
• InChIKey: KZSNKNYKYRDNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)-4-(methylsulfanyl)butanoate
• 别名: methyl N-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)methioninate

理论计算性质

JChem

• Acid pKa: 15.083013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7674572
• LogD (pH = 7.4): 1.7674576
• Log P: 1.7674576
• 摩尔折射率: 116.0541 cm^3
• 极化性: 45.078224 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -5.47
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8