methyl 3-(cyclobutylmethoxy)-5-{[(3R)-piperidin-3-yl]carbamoyl}benzoate

• ChemBase编号: 495799
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N[C@H]1CNCCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N[C@@H]1CCCNC1
• InChI: InChI=1S/C19H26N2O4/c1-24-19(23)15-8-14(18(22)21-16-6-3-7-20-11-16)9-17(10-15)25-12-13-4-2-5-13/h8-10,13,16,20H,2-7,11-12H2,1H3,(H,21,22)/t16-/m1/s1
• InChIKey: DCIGLODQKDSOGK-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{[(3R)-piperidin-3-yl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{[(3R)-piperidin-3-yl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[(3R)-3-piperidinylamino]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.960237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9560073
• LogD (pH = 7.4): 0.12417634
• Log P: 2.2196748
• 摩尔折射率: 95.0002 cm^3
• 极化性: 36.756577 Å^3
• 极化表面积: 76.66 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: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.8
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7