1-(4-methylpiperazin-1-yl)-3-[1-(1-phenylpiperidin-4-yl)piperidin-3-yl]propan-1-one

• ChemBase编号: 847343
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1(C2CCN(CC2)c2ccccc2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H38N4O/c1-25-16-18-27(19-17-25)24(29)10-9-21-6-5-13-28(20-21)23-11-14-26(15-12-23)22-7-3-2-4-8-22/h2-4,7-8,21,23H,5-6,9-20H2,1H3
• InChIKey: QMSOULRWDVPGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-[1-(1-phenylpiperidin-4-yl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-[1-(1-phenylpiperidin-4-yl)piperidin-3-yl]propan-1-one
• 别名: 3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-1'-phenyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.621204
• LogD (pH = 7.4): -0.09500456
• Log P: 2.3798594
• 摩尔折射率: 121.0844 cm^3
• 极化性: 46.70732 Å^3
• 极化表面积: 30.03 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: 2.87
• LOG S: -2.52
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5