N-{3-[(cyclooctylamino)methyl]-5-(pyrrolidine-1-carbonyl)phenyl}pyridine-2-carboxamide

• ChemBase编号: 637668
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNC1CCCCCCC1)N1CCCC1
• Canonical SMILES: O=C(c1cc(CNC2CCCCCCC2)cc(c1)NC(=O)c1ccccn1)N1CCCC1
• InChI: InChI=1S/C26H34N4O2/c31-25(24-12-6-7-13-27-24)29-23-17-20(19-28-22-10-4-2-1-3-5-11-22)16-21(18-23)26(32)30-14-8-9-15-30/h6-7,12-13,16-18,22,28H,1-5,8-11,14-15,19H2,(H,29,31)
• InChIKey: PMAJFGONUGFDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(cyclooctylamino)methyl]-5-(pyrrolidine-1-carbonyl)phenyl}pyridine-2-carboxamide
• IUPAC传统名: N-{3-[(cyclooctylamino)methyl]-5-(pyrrolidine-1-carbonyl)phenyl}pyridine-2-carboxamide
• 别名: N-[3-[(cyclooctylamino)methyl]-5-(1-pyrrolidinylcarbonyl)phenyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.836967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0628978
• LogD (pH = 7.4): 2.3596842
• Log P: 4.183855
• 摩尔折射率: 128.9396 cm^3
• 极化性: 48.88097 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 4.0
• LOG S: -5.69
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6