methyl 4-{[4-(oxan-2-ylmethoxy)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 713864
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1ccc(OCC2OCCCC2)cc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)OCC1CCCCO1
• InChI: InChI=1S/C19H27N3O5/c1-25-19(24)22-11-9-21(10-12-22)18(23)20-15-5-7-16(8-6-15)27-14-17-4-2-3-13-26-17/h5-8,17H,2-4,9-14H2,1H3,(H,20,23)
• InChIKey: YZRRBGUSRDGTTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(oxan-2-ylmethoxy)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{[4-(oxan-2-ylmethoxy)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: methyl 4-({[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.009383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7235543
• LogD (pH = 7.4): 1.7235541
• Log P: 1.7235543
• 摩尔折射率: 100.6549 cm^3
• 极化性: 38.476475 Å^3
• 极化表面积: 80.34 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: 1
• Log P: 0.55
• LOG S: -2.42
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5