1-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-5-phenylpentan-1-one

• ChemBase编号: 590896
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C24H37N3O2/c1-25-16-18-26(19-17-25)24(29)14-13-22-11-7-15-27(20-22)23(28)12-6-5-10-21-8-3-2-4-9-21/h2-4,8-9,22H,5-7,10-20H2,1H3
• InChIKey: CBOIBVSYCDYDAM-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}-5-phenylpentan-1-one
• IUPAC传统名: 1-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-5-phenylpentan-1-one
• 别名: 1-methyl-4-{3-[1-(5-phenylpentanoyl)-3-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2918673
• LogD (pH = 7.4): 2.694053
• Log P: 2.8568733
• 摩尔折射率: 117.9309 cm^3
• 极化性: 45.889645 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.02
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8