N'-(2-ethoxyphenyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]propanediamide

• ChemBase编号: 670677
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(CC(=O)Nc1c(OCC)cccc1)N(CC1N(C)CCCC1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N(CC1CCCCN1C)C
• InChI: InChI=1S/C19H29N3O3/c1-4-25-17-11-6-5-10-16(17)20-18(23)13-19(24)22(3)14-15-9-7-8-12-21(15)2/h5-6,10-11,15H,4,7-9,12-14H2,1-3H3,(H,20,23)
• InChIKey: FPRAZNMRIZJAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-ethoxyphenyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]propanediamide
• IUPAC传统名: N'-(2-ethoxyphenyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]propanediamide
• 别名: N'-(2-ethoxyphenyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.160487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0998967
• LogD (pH = 7.4): 0.6257006
• Log P: 1.8715086
• 摩尔折射率: 99.9238 cm^3
• 极化性: 38.15084 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.82
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7