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

• ChemBase编号: 555498
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1)NC1CCN(CC1)C1CCOCC1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)NC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H27N3O4/c1-25-18(23)14-3-2-4-16(13-14)21-19(24)20-15-5-9-22(10-6-15)17-7-11-26-12-8-17/h2-4,13,15,17H,5-12H2,1H3,(H2,20,21,24)
• InChIKey: TYEAAWGMISTBRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[1-(oxan-4-yl)piperidin-4-yl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 3-({[1-(oxan-4-yl)piperidin-4-yl]carbamoyl}amino)benzoate
• 别名: methyl 3-[({[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.132358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2437432
• LogD (pH = 7.4): -0.8368756
• Log P: 1.0925559
• 摩尔折射率: 100.4463 cm^3
• 极化性: 38.120853 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: 3.88
• LOG S: -5.15
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5