3-acetamido-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]propanamide

• ChemBase编号: 344161
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)CCNC(=O)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)CCNC(=O)C)CC1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O3/c1-17(25)22-12-8-21(26)24(16-19-9-13-23(2)14-10-19)15-11-18-4-6-20(27-3)7-5-18/h4-7,19H,8-16H2,1-3H3,(H,22,25)
• InChIKey: UWYHDVSWWSEYKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]propanamide
• IUPAC传统名: 3-acetamido-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]propanamide
• 别名: N~3~-acetyl-N~1~-[2-(4-methoxyphenyl)ethyl]-N~1~-[(1-methyl-4-piperidinyl)methyl]-beta-alaninamide

理论计算性质

Provided by Chembridge

• Log P: 1.48
• LOG S: -1.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 107.8621 cm^3
• 极化性: 41.840927 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.833411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.285162
• LogD (pH = 7.4): -0.6706142
• Log P: 0.89166325