methyl 3-(cyclobutylmethoxy)-5-{[(3R,4R)-4-hydroxypiperidin-3-yl]carbamoyl}benzoate

• ChemBase编号: 748958
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C(=O)(N[C@H]1[C@@H](CCNC1)O)c1cc(C(=O)OC)cc(c1)OCC1CCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N[C@@H]1CNCC[C@H]1O
• InChI: InChI=1S/C19H26N2O5/c1-25-19(24)14-7-13(8-15(9-14)26-11-12-3-2-4-12)18(23)21-16-10-20-6-5-17(16)22/h7-9,12,16-17,20,22H,2-6,10-11H2,1H3,(H,21,23)/t16-,17-/m1/s1
• InChIKey: KJOYXXIHQJUPLN-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{[(3R,4R)-4-hydroxypiperidin-3-yl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{[(3R,4R)-4-hydroxypiperidin-3-yl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-({[(3R*,4R*)-4-hydroxy-3-piperidinyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.823156
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9416283
• LogD (pH = 7.4): -0.43513393
• Log P: 1.0719774
• 摩尔折射率: 96.3181 cm^3
• 极化性: 37.40408 Å^3
• 极化表面积: 96.89 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: 6
• 质子供体: 3
• Log P: 1.46
• LOG S: -3.09
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 7