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

• ChemBase编号: 580000
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: N1(CC(N(Cc2cc(OC)ccc2)CC1)CCO)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C22H35N3O4/c1-3-29-22(27)23-10-7-19(8-11-23)25-13-12-24(20(17-25)9-14-26)16-18-5-4-6-21(15-18)28-2/h4-6,15,19-20,26H,3,7-14,16-17H2,1-2H3
• InChIKey: NZMQAASBMYCSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[3-(2-hydroxyethyl)-4-(3-methoxybenzyl)-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): -1.6334282
• LogD (pH = 7.4): 0.11417952
• Log P: 1.2635152
• 摩尔折射率: 114.0364 cm^3
• 极化性: 44.58589 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: 2.72
• LOG S: -2.58
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 5