1-[2-(4-methoxyphenyl)ethyl]-N-[(3-methylpyridin-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 546422
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(cncc2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C22H27N3O3/c1-16-13-23-11-9-18(16)14-24-22(27)19-5-8-21(26)25(15-19)12-10-17-3-6-20(28-2)7-4-17/h3-4,6-7,9,11,13,19H,5,8,10,12,14-15H2,1-2H3,(H,24,27)
• InChIKey: BYFZUGISUSQJJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N-[(3-methylpyridin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N-[(3-methylpyridin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N-[(3-methyl-4-pyridinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.269602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4839633
• LogD (pH = 7.4): 1.7543453
• Log P: 1.759706
• 摩尔折射率: 107.8881 cm^3
• 极化性: 41.564915 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.28
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6