ethyl 4-{1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 528018
• 分子式: C20H30ClN3O4
• 平均质量: 411.9229
• 单一同位素质量: 411.19248414
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3cc(c(c(c3)OC)O)Cl)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C20H30ClN3O4/c1-3-28-20(26)24-9-7-23(8-10-24)16-5-4-6-22(14-16)13-15-11-17(21)19(25)18(12-15)27-2/h11-12,16,25H,3-10,13-14H2,1-2H3
• InChIKey: MFGHAQDLWNTXHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.603054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17316213
• LogD (pH = 7.4): 1.9060673
• Log P: 2.1933045
• 摩尔折射率: 109.7734 cm^3
• 极化性: 42.810184 Å^3
• 极化表面积: 65.48 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: 6
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.36
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 3