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

• ChemBase编号: 649090
• 分子式: C28H29N5O2S2
• 平均质量: 531.69216
• 单一同位素质量: 531.17626719
• SMILES: c1(c(C(=O)NCc2nc(sc2)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)NCc1csc(n1)C
• InChI: InChI=1S/C28H29N5O2S2/c1-18-14-26(37-16-18)25-9-8-24(28(35)29-15-22-17-36-20(3)30-22)27(31-25)33-12-10-32(11-13-33)23-6-4-21(5-7-23)19(2)34/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,29,35)
• InChIKey: DMKRDSYALGAKEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.936408
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.7346444
• LogD (pH = 7.4): 4.7396617
• Log P: 4.739726
• 摩尔折射率: 150.0045 cm^3
• 极化性: 56.850494 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 5.6
• LOG S: -9.02
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7