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

• ChemBase编号: 424967
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CN1CCCCC1=O)C
• InChI: InChI=1S/C23H35N3O3/c1-24(23(28)18-26-13-4-3-5-22(26)27)17-20-11-15-25(16-12-20)14-10-19-6-8-21(29-2)9-7-19/h6-9,20H,3-5,10-18H2,1-2H3
• InChIKey: FPTIFPRQKBVXGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.510433
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6839914
• LogD (pH = 7.4): -0.12389567
• Log P: 1.5498981
• 摩尔折射率: 115.5557 cm^3
• 极化性: 44.718914 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: 2.77
• LOG S: -1.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7