6-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 410682
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C(=O)(c1cnc(cc1)C)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C18H28N4O/c1-14-5-6-15(12-19-14)18(23)20-16-4-3-9-22(13-16)17-7-10-21(2)11-8-17/h5-6,12,16-17H,3-4,7-11,13H2,1-2H3,(H,20,23)
• InChIKey: XROHWKNHMFFOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyridine-3-carboxamide
• 别名: 6-methyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.234755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2168508
• LogD (pH = 7.4): -1.540947
• Log P: 0.4722751
• 摩尔折射率: 93.1491 cm^3
• 极化性: 35.880844 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.33
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3