ethyl 4-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 478457
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: N1(C(=O)OCC)CCN(C2CN(C3CCN(c4ccc(cc4)OC)CC3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H38N4O3/c1-3-31-24(29)27-17-15-26(16-18-27)22-5-4-12-28(19-22)21-10-13-25(14-11-21)20-6-8-23(30-2)9-7-20/h6-9,21-22H,3-5,10-19H2,1-2H3
• InChIKey: HNJJXONBVHGMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-[1'-(4-methoxyphenyl)-1,4'-bipiperidin-3-yl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0074648
• LogD (pH = 7.4): 0.1076938
• Log P: 2.4847467
• 摩尔折射率: 124.3247 cm^3
• 极化性: 48.059853 Å^3
• 极化表面积: 48.49 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: 0
• Log P: 3.22
• LOG S: -3.6
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 3