1-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazine-2-carbonyl}-4-methylpiperazine

• ChemBase编号: 380937
• 分子式: C16H23Cl2N5O
• 平均质量: 372.29272
• 单一同位素质量: 371.12796574
• SMILES: C1(C(=O)N2CCN(CC2)C)NCCN(Cc2c(Cl)cncc2Cl)C1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1NCCN(C1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C16H23Cl2N5O/c1-21-4-6-23(7-5-21)16(24)15-11-22(3-2-20-15)10-12-13(17)8-19-9-14(12)18/h8-9,15,20H,2-7,10-11H2,1H3
• InChIKey: AEMULJWKFDBIMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazine-2-carbonyl}-4-methylpiperazine
• IUPAC传统名: 1-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazine-2-carbonyl}-4-methylpiperazine
• 别名: 1-[(3,5-dichloro-4-pyridinyl)methyl]-3-[(4-methyl-1-piperazinyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8475568
• LogD (pH = 7.4): -0.07354179
• Log P: 0.54659986
• 摩尔折射率: 96.3044 cm^3
• 极化性: 37.831356 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.96
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3