5-chloro-N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 442053
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: c1(C(=O)NC2CN(CC3CCCCC3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H26ClN3O2/c19-16-9-14(10-20-18(16)24)17(23)21-15-7-4-8-22(12-15)11-13-5-2-1-3-6-13/h9-10,13,15H,1-8,11-12H2,(H,20,24)(H,21,23)
• InChIKey: KCBRZDWJFDKHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[1-(cyclohexylmethyl)-3-piperidinyl]-6-oxo-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.984723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.199978
• LogD (pH = 7.4): 0.21848501
• Log P: 1.4824619
• 摩尔折射率: 96.53 cm^3
• 极化性: 37.01396 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.18
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4