3-(1-methylpiperidin-3-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide

• ChemBase编号: 324587
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(CC(CCC(=O)NCCNc2cnccc2)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCNc1cccnc1
• InChI: InChI=1S/C16H26N4O/c1-20-11-3-4-14(13-20)6-7-16(21)19-10-9-18-15-5-2-8-17-12-15/h2,5,8,12,14,18H,3-4,6-7,9-11,13H2,1H3,(H,19,21)
• InChIKey: VXEBXCWOTRYIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-N-[2-(pyridin-3-ylamino)ethyl]propanamide
• 别名: 3-(1-methyl-3-piperidinyl)-N-[2-(3-pyridinylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.876512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0722063
• LogD (pH = 7.4): -1.2520351
• Log P: 0.447964
• 摩尔折射率: 86.3139 cm^3
• 极化性: 32.832504 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.28
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7