1-(4-ethylpiperazin-1-yl)-3-[1-(oxolane-2-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 394591
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)CC)CC1)C1OCCC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H33N3O3/c1-2-20-11-13-21(14-12-20)18(23)6-5-16-7-9-22(10-8-16)19(24)17-4-3-15-25-17/h16-17H,2-15H2,1H3
• InChIKey: OKROZKFXIROHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[1-(oxolane-2-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[1-(oxolane-2-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 1-ethyl-4-{3-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• Acid pKa: 19.95334
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4161834
• LogD (pH = 7.4): 0.14385879
• Log P: 0.41131386
• 摩尔折射率: 97.9713 cm^3
• 极化性: 38.18652 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -0.04
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4