6-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 391746
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: N1(c2ncc(C(=O)N)cc2)CCN(Cc2nc3c(cc2)cccc3)CC1
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H21N5O/c21-20(26)16-6-8-19(22-13-16)25-11-9-24(10-12-25)14-17-7-5-15-3-1-2-4-18(15)23-17/h1-8,13H,9-12,14H2,(H2,21,26)
• InChIKey: YFPJEDPUIHTDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-[4-(quinolin-2-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: 6-[4-(quinolin-2-ylmethyl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.15203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9548938
• LogD (pH = 7.4): 2.0513701
• Log P: 2.1194344
• 摩尔折射率: 101.7834 cm^3
• 极化性: 39.62659 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 1.4
• LOG S: -2.93
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4