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

• ChemBase编号: 793923
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1)C1OCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C23H33N3O3/c27-22(25-16-14-24(15-17-25)20-5-2-1-3-6-20)9-8-19-10-12-26(13-11-19)23(28)21-7-4-18-29-21/h1-3,5-6,19,21H,4,7-18H2
• InChIKey: NNHQUYLYSKCCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-phenyl-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): 1.9419792
• LogD (pH = 7.4): 1.94558
• Log P: 1.9456261
• 摩尔折射率: 113.7212 cm^3
• 极化性: 43.70288 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: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.74
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5