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

• ChemBase编号: 336513
• 分子式: C30H37N5O2S
• 平均质量: 531.71208
• 单一同位素质量: 531.26679645
• SMILES: c1(c(nc(c2scc(c2)C)cc1)N1CCN(c2ccc(C(=O)C)cc2)CC1)C(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccc(nc1N1CCN(CC1)c1ccc(cc1)C(=O)C)c1scc(c1)C)C
• InChI: InChI=1S/C30H37N5O2S/c1-21-19-28(38-20-21)27-10-9-26(30(37)33(4)24-11-13-32(3)14-12-24)29(31-27)35-17-15-34(16-18-35)25-7-5-23(6-8-25)22(2)36/h5-10,19-20,24H,11-18H2,1-4H3
• InChIKey: INEHYWYFJYSJSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.5634
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5093272
• LogD (pH = 7.4): 3.2611
• Log P: 4.4024057
• 摩尔折射率: 156.6128 cm^3
• 极化性: 59.57195 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -6.45
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6