N-methyl-N'-(4-methylphenyl)-N-[3-(pyrrolidin-1-yl)propyl]propanediamide

• ChemBase编号: 777249
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(CCCN1CCCC1)C
• Canonical SMILES: CN(C(=O)CC(=O)Nc1ccc(cc1)C)CCCN1CCCC1
• InChI: InChI=1S/C18H27N3O2/c1-15-6-8-16(9-7-15)19-17(22)14-18(23)20(2)10-5-13-21-11-3-4-12-21/h6-9H,3-5,10-14H2,1-2H3,(H,19,22)
• InChIKey: WVTDZRVDINCMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N'-(4-methylphenyl)-N-[3-(pyrrolidin-1-yl)propyl]propanediamide
• IUPAC传统名: N-methyl-N'-(4-methylphenyl)-N-[3-(pyrrolidin-1-yl)propyl]propanediamide
• 别名: N-methyl-N'-(4-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.176526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5875798
• LogD (pH = 7.4): -0.16618067
• Log P: 1.7414173
• 摩尔折射率: 94.3474 cm^3
• 极化性: 35.551342 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.6
• LOG S: -3.74
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7