N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 376470
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(ncc(C(=O)NCCC2N(C)CCCC2)cc1)N1CCCC1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C18H28N4O/c1-21-11-3-2-6-16(21)9-10-19-18(23)15-7-8-17(20-14-15)22-12-4-5-13-22/h7-8,14,16H,2-6,9-13H2,1H3,(H,19,23)
• InChIKey: FYOPLAJNVHUKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• 别名: N-[2-(1-methyl-2-piperidinyl)ethyl]-6-(1-pyrrolidinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4402258
• LogD (pH = 7.4): 0.13044515
• Log P: 1.926926
• 摩尔折射率: 94.856 cm^3
• 极化性: 35.568256 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.94
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5