2-[benzyl(methyl)amino]-N-(2-hydroxy-2-phenylethyl)-N-methyl-6-phenylpyridine-3-carboxamide

• ChemBase编号: 729230
• 分子式: C29H29N3O2
• 平均质量: 451.55946
• 单一同位素质量: 451.22597718
• SMILES: c1(c(nc(cc1)c1ccccc1)N(Cc1ccccc1)C)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1ccc(nc1N(Cc1ccccc1)C)c1ccccc1)C
• InChI: InChI=1S/C29H29N3O2/c1-31(20-22-12-6-3-7-13-22)28-25(18-19-26(30-28)23-14-8-4-9-15-23)29(34)32(2)21-27(33)24-16-10-5-11-17-24/h3-19,27,33H,20-21H2,1-2H3
• InChIKey: JNZSJQYBGAVRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-N-(2-hydroxy-2-phenylethyl)-N-methyl-6-phenylpyridine-3-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-(2-hydroxy-2-phenylethyl)-N-methyl-6-phenylpyridine-3-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-(2-hydroxy-2-phenylethyl)-N-methyl-6-phenylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.092558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5594783
• LogD (pH = 7.4): 5.607111
• Log P: 5.607754
• 摩尔折射率: 137.4669 cm^3
• 极化性: 53.42959 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.74
• LOG S: -6.7
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8