1-[(3,5-dichloropyridin-4-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine

• ChemBase编号: 574245
• 分子式: C16H18Cl2N4
• 平均质量: 337.24692
• 单一同位素质量: 336.09085196
• SMILES: c1(CN2CCN(Cc3ncccc3)CC2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CCN(CC1)Cc1ccccn1)Cl
• InChI: InChI=1S/C16H18Cl2N4/c17-15-9-19-10-16(18)14(15)12-22-7-5-21(6-8-22)11-13-3-1-2-4-20-13/h1-4,9-10H,5-8,11-12H2
• InChIKey: YWICWKJWXBRLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2824409
• LogD (pH = 7.4): 2.286909
• Log P: 2.3404517
• 摩尔折射率: 90.037 cm^3
• 极化性: 35.272213 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -0.35
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4