N-{[2-(diethylamino)pyridin-3-yl]methyl}-1-methylpiperidine-3-carboxamide

• ChemBase编号: 530483
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(c(CNC(=O)C2CN(CCC2)C)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1CCCN(C1)C)CC
• InChI: InChI=1S/C17H28N4O/c1-4-21(5-2)16-14(8-6-10-18-16)12-19-17(22)15-9-7-11-20(3)13-15/h6,8,10,15H,4-5,7,9,11-13H2,1-3H3,(H,19,22)
• InChIKey: CKPZNKMGYARCNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-1-methylpiperidine-3-carboxamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.670648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.178487
• LogD (pH = 7.4): -0.037307624
• Log P: 1.758839
• 摩尔折射率: 91.6299 cm^3
• 极化性: 34.66979 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -1.66
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3