6-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 755490
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(c2ncc(C(=O)N)cc2)CCN(Cc2c(nccc2)OC)CC1
• Canonical SMILES: COc1ncccc1CN1CCN(CC1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C17H21N5O2/c1-24-17-14(3-2-6-19-17)12-21-7-9-22(10-8-21)15-5-4-13(11-20-15)16(18)23/h2-6,11H,7-10,12H2,1H3,(H2,18,23)
• InChIKey: WJFABRNBTPJTCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 6-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.15203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.04475064
• LogD (pH = 7.4): 1.0345087
• Log P: 1.0994216
• 摩尔折射率: 93.0041 cm^3
• 极化性: 34.63299 Å^3
• 极化表面积: 84.58 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.31
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5