N-(3,4-dimethylphenyl)-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]acetamide

• ChemBase编号: 825219
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(CC(=O)Nc2cc(c(cc2)C)C)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-16-8-9-18(12-17(16)2)23-21(25)14-24-11-5-7-20(13-24)26-15-19-6-3-4-10-22-19/h3-4,6,8-10,12,20H,5,7,11,13-15H2,1-2H3,(H,23,25)
• InChIKey: VHEUTXQQRXWKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]acetamide
• IUPAC传统名: N-(3,4-dimethylphenyl)-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]acetamide
• 别名: N-(3,4-dimethylphenyl)-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.817603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8117687
• LogD (pH = 7.4): 3.0385644
• Log P: 3.136159
• 摩尔折射率: 104.6206 cm^3
• 极化性: 39.969654 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.34
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6