2-acetamido-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide

• ChemBase编号: 527452
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)CNC(=O)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)CNC(=O)C)C
• InChI: InChI=1S/C20H31N3O3/c1-16(24)21-14-20(25)22(2)15-17-8-11-23(12-9-17)13-10-18-6-4-5-7-19(18)26-3/h4-7,17H,8-15H2,1-3H3,(H,21,24)
• InChIKey: YXYKFTVNANHYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-acetamido-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• 别名: N~2~-acetyl-N~1~-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 13.358176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4571364
• LogD (pH = 7.4): -0.7960767
• Log P: 0.6546505
• 摩尔折射率: 103.1627 cm^3
• 极化性: 39.92551 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.72
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7