1-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-4-phenylbutan-1-one

• ChemBase编号: 772373
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)CCCc2ccccc2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C23H35N3O2/c1-24-15-17-25(18-16-24)23(28)13-12-21-10-6-14-26(19-21)22(27)11-5-9-20-7-3-2-4-8-20/h2-4,7-8,21H,5-6,9-19H2,1H3
• InChIKey: FZZPIPGKWWAIAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-4-phenylbutan-1-one
• IUPAC传统名: 1-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-4-phenylbutan-1-one
• 别名: 1-methyl-4-{3-[1-(4-phenylbutanoyl)-3-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8472988
• LogD (pH = 7.4): 2.249484
• Log P: 2.4123046
• 摩尔折射率: 113.3299 cm^3
• 极化性: 44.122807 Å^3

Provided by Chembridge

• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.57