N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-ethylpiperidine-2-carboxamide

• ChemBase编号: 537435
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(c(CNC(=O)C2N(CC)CCCC2)cccn1)N(C)C
• Canonical SMILES: CCN1CCCCC1C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C16H26N4O/c1-4-20-11-6-5-9-14(20)16(21)18-12-13-8-7-10-17-15(13)19(2)3/h7-8,10,14H,4-6,9,11-12H2,1-3H3,(H,18,21)
• InChIKey: OSJDPBSAWVMZTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.394727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2031987
• LogD (pH = 7.4): 1.0714794
• Log P: 1.7133187
• 摩尔折射率: 86.6253 cm^3
• 极化性: 32.827602 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.0
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3