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

• ChemBase编号: 673820
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: N1(C(CN(C2CCN(C(=O)OCC)CC2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C19H35N3O3/c1-2-25-19(24)20-10-7-16(8-11-20)21-12-13-22(17-5-3-4-6-17)18(15-21)9-14-23/h16-18,23H,2-15H2,1H3
• InChIKey: NCSDRAQTPMEELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2593038
• LogD (pH = 7.4): -0.7951048
• Log P: 1.0514152
• 摩尔折射率: 99.3738 cm^3
• 极化性: 39.115982 Å^3
• 极化表面积: 56.25 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: 1
• Log P: 1.03
• LOG S: -2.5
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4