5-(4-benzylpiperidine-1-carbonyl)-N-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 400187
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1occc1)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCC(CC2)Cc2ccccc2)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C28H33N3O4/c1-20(2)17-30-18-24(27(33)29-16-23-9-6-14-35-23)26(32)25(19-30)28(34)31-12-10-22(11-13-31)15-21-7-4-3-5-8-21/h3-9,14,18-20,22H,10-13,15-17H2,1-2H3,(H,29,33)
• InChIKey: QJHCMKQJPPHHJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-benzylpiperidine-1-carbonyl)-N-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(4-benzylpiperidine-1-carbonyl)-N-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-[(4-benzyl-1-piperidinyl)carbonyl]-N-(2-furylmethyl)-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.633209
• LogD (pH = 7.4): 3.6332088
• Log P: 3.6332095
• 摩尔折射率: 135.5285 cm^3
• 极化性: 51.545486 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.136656
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.75
• LOG S: -6.72
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4