N-(2-methoxy-6-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]benzamide

• ChemBase编号: 671020
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N(C(=O)c1cc(CN2CC(CCC2)C)ccc1)c1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1NC(=O)c1cccc(c1)CN1CCCC(C1)C)C
• InChI: InChI=1S/C22H28N2O2/c1-16-7-6-12-24(14-16)15-18-9-5-10-19(13-18)22(25)23-21-17(2)8-4-11-20(21)26-3/h4-5,8-11,13,16H,6-7,12,14-15H2,1-3H3,(H,23,25)
• InChIKey: INOGHVKHNOSNPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-6-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]benzamide
• IUPAC传统名: N-(2-methoxy-6-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]benzamide
• 别名: N-(2-methoxy-6-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.759084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6508623
• LogD (pH = 7.4): 3.3898706
• Log P: 4.5776167
• 摩尔折射率: 108.2522 cm^3
• 极化性: 40.9198 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.79
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5