2-oxo-6-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 825392
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCN(CC1)C/C=C/c1ccccc1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C30H34N4O2/c35-29-27(30(36)32-28-14-6-12-24-11-4-5-13-26(24)28)16-15-25(31-29)22-34-20-18-33(19-21-34)17-7-10-23-8-2-1-3-9-23/h1-5,7-11,13,15-16,28H,6,12,14,17-22H2,(H,31,35)(H,32,36)/b10-7+
• InChIKey: FRNYQFSLADIKHH-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-oxo-6-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyridine-3-carboxamide
• 别名: 2-oxo-6-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.168507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6219561
• LogD (pH = 7.4): 3.3193827
• Log P: 3.7795222
• 摩尔折射率: 147.7038 cm^3
• 极化性: 55.6486 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.23
• LOG S: -5.41
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 7