ethyl 4-[1-(3-cyclopentylpropyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 653768
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: N1(C(=O)OCC)CCN(C2CN(CCCC3CCCC3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)CCCC1CCCC1
• InChI: InChI=1S/C20H37N3O2/c1-2-25-20(24)23-15-13-22(14-16-23)19-10-6-12-21(17-19)11-5-9-18-7-3-4-8-18/h18-19H,2-17H2,1H3
• InChIKey: QRNYONXJRQYDEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(3-cyclopentylpropyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(3-cyclopentylpropyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(3-cyclopentylpropyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.25778386
• LogD (pH = 7.4): 0.84641683
• Log P: 3.2053897
• 摩尔折射率: 102.3349 cm^3
• 极化性: 40.332287 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -3.39
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5