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

• ChemBase编号: 700964
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1c2c(ccc1)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cccc3c2cccc3)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C27H31N3O3/c1-19(2)16-29-17-23(25(31)24(18-29)27(33)30-13-6-3-7-14-30)26(32)28-15-21-11-8-10-20-9-4-5-12-22(20)21/h4-5,8-12,17-19H,3,6-7,13-16H2,1-2H3,(H,28,32)
• InChIKey: HNGZECXZCFWCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-(naphthalen-1-ylmethyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-N-(naphthalen-1-ylmethyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-isobutyl-N-(1-naphthylmethyl)-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.52
• 极化表面积: 71.41 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.352932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6970472
• LogD (pH = 7.4): 3.697048
• Log P: 3.697048
• 摩尔折射率: 130.3432 cm^3
• 极化性: 50.829723 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6