6-(4-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 760428
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(c2ncc(C(=O)N)cc2)CCN(CC2C3C=CC(C2)C3)CC1
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCN(CC1)CC1CC2CC1C=C2
• InChI: InChI=1S/C18H24N4O/c19-18(23)15-3-4-17(20-11-15)22-7-5-21(6-8-22)12-16-10-13-1-2-14(16)9-13/h1-4,11,13-14,16H,5-10,12H2,(H2,19,23)
• InChIKey: MHOPMCGVJLIAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(4-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 6-[4-(bicyclo[2.2.1]hept-5-en-2-ylmethyl)-1-piperazinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.152033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5111055
• LogD (pH = 7.4): 0.1742962
• Log P: 1.5739399
• 摩尔折射率: 93.3273 cm^3
• 极化性: 34.598557 Å^3
• 极化表面积: 62.46 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: 1
• Log P: 1.48
• LOG S: -2.74
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4