2-{4-[(3,5-dichloropyridin-4-yl)methyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 611255
• 分子式: C14H20Cl2N4O
• 平均质量: 331.2408
• 单一同位素质量: 330.10141664
• SMILES: c1(CN2CCN(CC(=O)NCC)CC2)c(Cl)cncc1Cl
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C14H20Cl2N4O/c1-2-18-14(21)10-20-5-3-19(4-6-20)9-11-12(15)7-17-8-13(11)16/h7-8H,2-6,9-10H2,1H3,(H,18,21)
• InChIKey: ZSSPRVORTVLWOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.831071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0061403713
• LogD (pH = 7.4): 0.95583636
• Log P: 1.0037038
• 摩尔折射率: 85.6556 cm^3
• 极化性: 33.352898 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.79
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5