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

• ChemBase编号: 616672
• 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(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CN1CCCCC1=O)C
• InChI: InChI=1S/C23H35N3O3/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/h3-4,9-10,19H,5-8,11-18H2,1-2H3
• InChIKey: SBFCFARETAJERW-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-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.509977
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5795223
• LogD (pH = 7.4): 0.039799474
• Log P: 1.5914549
• 摩尔折射率: 115.4569 cm^3
• 极化性: 44.720425 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: 3.57
• LOG S: -1.76
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7