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

• ChemBase编号: 691836
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: N1(C(CN(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC1)CC)C(C)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCN(C(C1)CC)C(C)C
• InChI: InChI=1S/C22H33N5O2/c1-5-7-18-12-20(29-25-18)14-24-22(28)17-8-9-21(23-13-17)26-10-11-27(16(3)4)19(6-2)15-26/h8-9,12-13,16,19H,5-7,10-11,14-15H2,1-4H3,(H,24,28)
• InChIKey: VVQKBNWKVJMFNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.26802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4654633
• LogD (pH = 7.4): 2.2142048
• Log P: 3.3774855
• 摩尔折射率: 116.5301 cm^3
• 极化性: 43.63805 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.18
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4