1-cyclopentyl-5-[4-(4-methylphenyl)piperazine-1-carbonyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 756445
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1)C)C1CCCC1
• InChI: InChI=1S/C26H32N4O3/c1-3-12-27-25(32)22-17-30(20-6-4-5-7-20)18-23(24(22)31)26(33)29-15-13-28(14-16-29)21-10-8-19(2)9-11-21/h3,8-11,17-18,20H,1,4-7,12-16H2,2H3,(H,27,32)
• InChIKey: KSQPEXLMVNODCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-[4-(4-methylphenyl)piperazine-1-carbonyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-[4-(4-methylphenyl)piperazine-1-carbonyl]-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-1-cyclopentyl-5-{[4-(4-methylphenyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.161457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2164128
• LogD (pH = 7.4): 3.225919
• Log P: 3.2260416
• 摩尔折射率: 130.5599 cm^3
• 极化性: 48.939655 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -6.8
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6