methyl 4-methyl-3-({[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]carbamoyl}amino)benzoate

• ChemBase编号: 388865
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCCC2)COC1)Nc1cc(C(=O)OC)ccc1C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N[C@H]1COC[C@@H]1N1CCCCC1)C
• InChI: InChI=1S/C19H27N3O4/c1-13-6-7-14(18(23)25-2)10-15(13)20-19(24)21-16-11-26-12-17(16)22-8-4-3-5-9-22/h6-7,10,16-17H,3-5,8-9,11-12H2,1-2H3,(H2,20,21,24)/t16-,17-/m0/s1
• InChIKey: GKTYGXOZGINBOM-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-3-({[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 4-methyl-3-({[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]carbamoyl}amino)benzoate
• 别名: methyl 4-methyl-3-[({[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.279262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.054333646
• LogD (pH = 7.4): 1.7974739
• Log P: 2.3880293
• 摩尔折射率: 100.1369 cm^3
• 极化性: 38.04627 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.7
• LOG S: -5.0
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5