1-ethyl-3-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase编号: 672697
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: C1(C(=O)NCCNc2c(cncc2)C)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C17H28N4O/c1-4-21-11-5-7-17(3,13-21)16(22)20-10-9-19-15-6-8-18-12-14(15)2/h6,8,12H,4-5,7,9-11,13H2,1-3H3,(H,18,19)(H,20,22)
• InChIKey: FWLAUBSXGWDRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}piperidine-3-carboxamide
• 别名: 1-ethyl-3-methyl-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.781804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.096165
• LogD (pH = 7.4): -1.9382932
• Log P: 1.3189912
• 摩尔折射率: 91.3516 cm^3
• 极化性: 34.593384 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 1.99
• LOG S: -3.12
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6