1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}cyclopropane-1-carbonitrile

• ChemBase编号: 732282
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C1(C(=O)N2CCC(N3CC(C(=O)N4CCN(CC4)C)CCC3)CC2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H33N5O2/c1-23-11-13-24(14-12-23)19(27)17-3-2-8-26(15-17)18-4-9-25(10-5-18)20(28)21(16-22)6-7-21/h17-18H,2-15H2,1H3
• InChIKey: COFBXZMQVYYWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}cyclopropane-1-carbonitrile
• IUPAC传统名: 1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}cyclopropane-1-carbonitrile
• 别名: 1-({3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}carbonyl)cyclopropanecarbonitrile

理论计算性质

Provided by Chembridge

• LOG S: -3.24
• 极化表面积: 70.89 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -0.42

JChem

• 摩尔折射率: 108.2007 cm^3
• 极化性: 41.818756 Å^3
• 极化表面积: 70.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.081499
• LogD (pH = 7.4): -2.4694345
• Log P: -0.25413087