N'-(4-methylphenyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]propanediamide

• ChemBase编号: 660037
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(CC(=O)NCCC1CN(CCC1)C)Nc1ccc(cc1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H27N3O2/c1-14-5-7-16(8-6-14)20-18(23)12-17(22)19-10-9-15-4-3-11-21(2)13-15/h5-8,15H,3-4,9-13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: VZUNUALSIXTDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(4-methylphenyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]propanediamide
• IUPAC传统名: N'-(4-methylphenyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]propanediamide
• 别名: N-(4-methylphenyl)-N'-[2-(1-methylpiperidin-3-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.21916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3932668
• LogD (pH = 7.4): -0.035949796
• Log P: 1.965315
• 摩尔折射率: 93.8953 cm^3
• 极化性: 35.551342 Å^3
• 极化表面积: 61.44 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: 1.65
• LOG S: -2.92
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6