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

• ChemBase编号: 503777
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(ncccc1C)NCCNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C17H28N4O/c1-14-5-3-9-19-17(14)20-11-10-18-16(22)8-7-15-6-4-12-21(2)13-15/h3,5,9,15H,4,6-8,10-13H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: MLTANYNEFNFYFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.945471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9406865
• LogD (pH = 7.4): -0.30924496
• Log P: 1.5558429
• 摩尔折射率: 91.6686 cm^3
• 极化性: 34.597637 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: 1.49
• LOG S: -2.69
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7