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

• ChemBase编号: 861717
• 分子式: C22H34FN3O4
• 平均质量: 423.5214632
• 单一同位素质量: 423.2533348
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(C2CCN(C(=O)OCC)CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C22H34FN3O4/c1-3-30-22(28)24-9-6-18(7-10-24)26-12-11-25(19(16-26)8-13-27)15-17-4-5-20(29-2)14-21(17)23/h4-5,14,18-19,27H,3,6-13,15-16H2,1-2H3
• InChIKey: RTPURDAJMZVNFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 4-[4-(2-fluoro-4-methoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3183014
• LogD (pH = 7.4): 0.45321003
• Log P: 1.4062172
• 摩尔折射率: 114.2528 cm^3
• 极化性: 44.274864 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -2.53
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 5