N-tert-butyl-1-(3-methylbutyl)-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 516110
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: c1(c(=O)c(C(=O)NC(C)(C)C)cn(c1)CCC(C)C)C(=O)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: CC(CCn1cc(C(=O)N2CCN(CC2)Cc2ccncc2)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C26H37N5O3/c1-19(2)8-11-30-17-21(24(33)28-26(3,4)5)23(32)22(18-30)25(34)31-14-12-29(13-15-31)16-20-6-9-27-10-7-20/h6-7,9-10,17-19H,8,11-16H2,1-5H3,(H,28,33)
• InChIKey: GXTYFAUMEQQGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-1-(3-methylbutyl)-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-tert-butyl-1-(3-methylbutyl)-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• 别名: N-(tert-butyl)-1-(3-methylbutyl)-4-oxo-5-{[4-(4-pyridinylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.38

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.250833
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3953775
• LogD (pH = 7.4): 1.8951247
• Log P: 1.9072268
• 摩尔折射率: 134.1278 cm^3
• 极化性: 51.313896 Å^3
• 极化表面积: 85.85 Å^2