3-(1-methylpiperidin-2-yl)-N-[2-(pyridin-4-yl)ethyl]propanamide

• ChemBase编号: 397854
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(C(CCC(=O)NCCc2ccncc2)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1ccncc1
• InChI: InChI=1S/C16H25N3O/c1-19-13-3-2-4-15(19)5-6-16(20)18-12-9-14-7-10-17-11-8-14/h7-8,10-11,15H,2-6,9,12-13H2,1H3,(H,18,20)
• InChIKey: WHFYCQSGBYRJOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-[2-(pyridin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-[2-(pyridin-4-yl)ethyl]propanamide
• 别名: 3-(1-methyl-2-piperidinyl)-N-[2-(4-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.852156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.187842
• LogD (pH = 7.4): -0.7961218
• Log P: 1.3161553
• 摩尔折射率: 81.2689 cm^3
• 极化性: 31.693247 Å^3
• 极化表面积: 45.23 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: 0.99
• LOG S: -0.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6