1-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)azepane-2-carboxamide

• ChemBase编号: 832244
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C2N(C)CCCCC2)cccn1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H32N6O/c1-27-13-6-2-3-9-20(27)23(30)26-18-19-8-7-12-25-22(19)29-16-14-28(15-17-29)21-10-4-5-11-24-21/h4-5,7-8,10-12,20H,2-3,6,9,13-18H2,1H3,(H,26,30)
• InChIKey: YQEACOUVNGXZHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)azepane-2-carboxamide
• 别名: 1-methyl-N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.068821
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9923721
• LogD (pH = 7.4): 2.0794048
• Log P: 2.9161043
• 摩尔折射率: 121.1829 cm^3
• 极化性: 45.61869 Å^3
• 极化表面积: 64.6 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: 2.6
• LOG S: -3.9
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5