1-benzyl-5-(4-benzylpiperidine-1-carbonyl)-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 316838
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H31N3O3/c1-2-15-30-28(34)25-20-31(19-24-11-7-4-8-12-24)21-26(27(25)33)29(35)32-16-13-23(14-17-32)18-22-9-5-3-6-10-22/h2-12,20-21,23H,1,13-19H2,(H,30,34)
• InChIKey: WKZGGTWMJYRWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(4-benzylpiperidine-1-carbonyl)-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(4-benzylpiperidine-1-carbonyl)-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-1-benzyl-5-[(4-benzyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.150464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.059909
• LogD (pH = 7.4): 4.0599093
• Log P: 4.0599093
• 摩尔折射率: 138.5561 cm^3
• 极化性: 52.59864 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -7.29
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 8