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

• ChemBase编号: 699973
• 分子式: C28H29N5O3S
• 平均质量: 515.62656
• 单一同位素质量: 515.19911081
• SMILES: c1(c(C(=O)NCc2onc(c2)C)ccc(n1)c1scc(c1)C)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: Cc1csc(c1)c1ccc(c(n1)N1CCN(CC1)c1ccc(cc1)C(=O)C)C(=O)NCc1onc(c1)C
• InChI: InChI=1S/C28H29N5O3S/c1-18-14-26(37-17-18)25-9-8-24(28(35)29-16-23-15-19(2)31-36-23)27(30-25)33-12-10-32(11-13-33)22-6-4-21(5-7-22)20(3)34/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,29,35)
• InChIKey: BUPITJFWCUVODO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.822503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2882223
• LogD (pH = 7.4): 4.2922616
• Log P: 4.2923136
• 摩尔折射率: 146.7886 cm^3
• 极化性: 55.06226 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.24
• LOG S: -8.67
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7