3-({2-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid

• ChemBase编号: 466471
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: [C@]1([C@@H](CN(CC(=O)NCc2cc(C(=O)O)ccc2C)CC1)C)(C1CCC1)O
• Canonical SMILES: O=C(CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-14-6-7-16(20(25)26)10-17(14)11-22-19(24)13-23-9-8-21(27,15(2)12-23)18-4-3-5-18/h6-7,10,15,18,27H,3-5,8-9,11-13H2,1-2H3,(H,22,24)(H,25,26)/t15-,21+/m1/s1
• InChIKey: ASUVLBYSDLSALR-VFNWGFHPSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• IUPAC传统名: 3-({2-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• 别名: 3-[({[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]acetyl}amino)methyl]-4-methylbenzoic acid

理论计算性质

JChem

• Acid pKa: 4.129179
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7429693
• LogD (pH = 7.4): -0.8864545
• Log P: -0.7380677
• 摩尔折射率: 104.2749 cm^3
• 极化性: 40.261803 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 3
• Log P: 2.49
• LOG S: -4.06
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6