4-[(3,5-dichloropyridin-4-yl)methyl]-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase编号: 407684
• 分子式: C15H23Cl2N3
• 平均质量: 316.26922
• 单一同位素质量: 315.12690311
• SMILES: N1(C(CN(Cc2c(Cl)cncc2Cl)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C15H23Cl2N3/c1-4-12-9-19(5-6-20(12)11(2)3)10-13-14(16)7-18-8-15(13)17/h7-8,11-12H,4-6,9-10H2,1-3H3
• InChIKey: QDJBRQSMDNVPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dichloropyridin-4-yl)methyl]-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-[(3,5-dichloropyridin-4-yl)methyl]-2-ethyl-1-isopropylpiperazine
• 别名: 4-[(3,5-dichloro-4-pyridinyl)methyl]-2-ethyl-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29369536
• LogD (pH = 7.4): 1.9131138
• Log P: 3.4646595
• 摩尔折射率: 86.2137 cm^3
• 极化性: 33.940918 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.09
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4