ethyl 4-{[4-(pyridin-2-ylmethoxy)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 782142
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C20H24N4O4/c1-2-27-20(26)24-13-11-23(12-14-24)19(25)22-16-6-8-18(9-7-16)28-15-17-5-3-4-10-21-17/h3-10H,2,11-15H2,1H3,(H,22,25)
• InChIKey: SOTVFAPRWRSOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(pyridin-2-ylmethoxy)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-(pyridin-2-ylmethoxy)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: ethyl 4-({[4-(pyridin-2-ylmethoxy)phenyl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.998505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7976025
• LogD (pH = 7.4): 1.8053769
• Log P: 1.8054771
• 摩尔折射率: 104.4813 cm^3
• 极化性: 39.80545 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.42
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6