ethyl 4-(1-{[4-(methoxycarbonyl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 365008
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3ccc(C(=O)OC)cc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C21H31N3O4/c1-3-28-21(26)24-13-11-23(12-14-24)19-5-4-10-22(16-19)15-17-6-8-18(9-7-17)20(25)27-2/h6-9,19H,3-5,10-16H2,1-2H3
• InChIKey: XPNLRPBAOSONIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[4-(methoxycarbonyl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[4-(methoxycarbonyl)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-{1-[4-(methoxycarbonyl)benzyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6308976
• LogD (pH = 7.4): 1.0773388
• Log P: 2.4524417
• 摩尔折射率: 108.5498 cm^3
• 极化性: 42.18803 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.69
• LOG S: -2.82
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4