ethyl 4-{1-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 629696
• 分子式: C21H32ClN3O4
• 平均质量: 425.94948
• 单一同位素质量: 425.2081342
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C21H32ClN3O4/c1-4-29-21(26)25-10-8-24(9-11-25)18-6-5-7-23(15-18)14-16-12-17(22)13-19(27-2)20(16)28-3/h12-13,18H,4-11,14-15H2,1-3H3
• InChIKey: UWPBUODAZWTUDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-[1-(5-chloro-2,3-dimethoxybenzyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43617123
• LogD (pH = 7.4): 2.1805003
• Log P: 2.7376668
• 摩尔折射率: 114.2557 cm^3
• 极化性: 44.69005 Å^3
• 极化表面积: 54.48 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: 4.16
• LOG S: -3.01
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 3