N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 693641
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: n1(c(=O)cccc1)CC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Cn1ccccc1=O)C
• InChI: InChI=1S/C23H31N3O3/c1-24(23(28)18-26-14-6-5-11-22(26)27)16-19-8-7-13-25(17-19)15-12-20-9-3-4-10-21(20)29-2/h3-6,9-11,14,19H,7-8,12-13,15-18H2,1-2H3
• InChIKey: SJRRRLQNIAZJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.325748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4276197
• LogD (pH = 7.4): 0.19170201
• Log P: 1.7433574
• 摩尔折射率: 116.6433 cm^3
• 极化性: 44.23721 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.71
• LOG S: -3.56
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 8