6-[3-methyl-4-(propan-2-yl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 452837
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(C(CN(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC1)C)C(C)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCN(C(C1)C)C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-5-6-18-11-19(28-24-18)13-23-21(27)17-7-8-20(22-12-17)25-9-10-26(15(2)3)16(4)14-25/h7-8,11-12,15-16H,5-6,9-10,13-14H2,1-4H3,(H,23,27)
• InChIKey: WZGOPCCYQFZWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-methyl-4-(propan-2-yl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-isopropyl-3-methylpiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(4-isopropyl-3-methyl-1-piperazinyl)-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.5
• LOG S: -5.01
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.18591402
• LogD (pH = 7.4): 1.964397
• Log P: 2.854963
• 摩尔折射率: 112.0061 cm^3
• 极化性: 41.799004 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.26804
• 质子受体: 5
• 质子供体: 1