N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 656264
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)N(CC(O)COC)C)CC1
• Canonical SMILES: COCC(CN(C(=O)CCN1CCN(CC1)c1cccc(c1)C)C)O
• InChI: InChI=1S/C19H31N3O3/c1-16-5-4-6-17(13-16)22-11-9-21(10-12-22)8-7-19(24)20(2)14-18(23)15-25-3/h4-6,13,18,23H,7-12,14-15H2,1-3H3
• InChIKey: APVYYQVIMFRUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.080535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5115355
• LogD (pH = 7.4): 0.26258305
• Log P: 1.1199257
• 摩尔折射率: 100.9835 cm^3
• 极化性: 38.6513 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.08
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8