ethyl 4-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 715013
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCN(C2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(CC1)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C20H28N4O3/c1-3-26-20(25)24-8-6-16(7-9-24)22-10-12-23(13-11-22)19-21-17-14-15(2)4-5-18(17)27-19/h4-5,14,16H,3,6-13H2,1-2H3
• InChIKey: CPDMNIPHOJRMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52495486
• LogD (pH = 7.4): 2.22916
• Log P: 2.7024999
• 摩尔折射率: 103.8108 cm^3
• 极化性: 40.78975 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.12
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4