ethyl 4-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 744434
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: N1(C(=O)OCC)CCC(N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C24H38N4O3/c1-3-31-24(29)27-13-10-20(11-14-27)28-12-6-7-21(19-28)25-15-17-26(18-16-25)22-8-4-5-9-23(22)30-2/h4-5,8-9,20-21H,3,6-7,10-19H2,1-2H3
• InChIKey: MMJNFGBDIGEEEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 3-[4-(2-methoxyphenyl)-1-piperazinyl]-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0018685
• LogD (pH = 7.4): 0.43709445
• Log P: 2.4847467
• 摩尔折射率: 124.3247 cm^3
• 极化性: 48.0619 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: 2.27
• LOG S: -3.65
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 3