N-(2,3-dimethylphenyl)-N'-[2-(3-hydroxypiperidin-1-yl)ethyl]propanediamide

• ChemBase编号: 556128
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)CC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C18H27N3O3/c1-13-5-3-7-16(14(13)2)20-18(24)11-17(23)19-8-10-21-9-4-6-15(22)12-21/h3,5,7,15,22H,4,6,8-12H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: RXXJQXZMDDPMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-N'-[2-(3-hydroxypiperidin-1-yl)ethyl]propanediamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-N'-[2-(3-hydroxypiperidin-1-yl)ethyl]propanediamide
• 别名: N-(2,3-dimethylphenyl)-N'-[2-(3-hydroxypiperidin-1-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.179324
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.129249
• LogD (pH = 7.4): 0.63524014
• Log P: 1.3408679
• 摩尔折射率: 95.589 cm^3
• 极化性: 36.1028 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 1.12
• LOG S: -2.59
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6