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

• ChemBase编号: 640888
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCC(CC1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C26H31N3O3/c1-2-14-27-25(31)22-17-29(21-10-6-7-11-21)18-23(24(22)30)26(32)28-15-12-20(13-16-28)19-8-4-3-5-9-19/h2-5,8-9,17-18,20-21H,1,6-7,10-16H2,(H,27,31)
• InChIKey: PUDRNCHBSIUGDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.208879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.245569
• LogD (pH = 7.4): 3.2455697
• Log P: 3.2455697
• 摩尔折射率: 125.7557 cm^3
• 极化性: 47.873802 Å^3
• 极化表面积: 69.72 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: 1.87
• LOG S: -7.08
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6