2-ethyl-1-(propan-2-yl)-4-[6-(pyridin-4-yl)pyridine-3-carbonyl]piperazine

• ChemBase编号: 538716
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)c2cnc(cc2)c2ccncc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)c1ccncc1
• InChI: InChI=1S/C20H26N4O/c1-4-18-14-23(11-12-24(18)15(2)3)20(25)17-5-6-19(22-13-17)16-7-9-21-10-8-16/h5-10,13,15,18H,4,11-12,14H2,1-3H3
• InChIKey: YUYLJQIWRKRZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-(propan-2-yl)-4-[6-(pyridin-4-yl)pyridine-3-carbonyl]piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-[6-(pyridin-4-yl)pyridine-3-carbonyl]piperazine
• 别名: 5-[(3-ethyl-4-isopropylpiperazin-1-yl)carbonyl]-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07398639
• LogD (pH = 7.4): 1.8337113
• Log P: 2.428569
• 摩尔折射率: 99.5405 cm^3
• 极化性: 39.71408 Å^3
• 极化表面积: 49.33 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: 1.49
• LOG S: -2.94
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4