4-(3-methoxyphenyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide

• ChemBase编号: 831473
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(N(CC1N(C)CCCC1)C)c1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)C(=O)N(CC1CCCCN1C)C
• InChI: InChI=1S/C22H28N2O2/c1-23-14-5-4-8-20(23)16-24(2)22(25)18-12-10-17(11-13-18)19-7-6-9-21(15-19)26-3/h6-7,9-13,15,20H,4-5,8,14,16H2,1-3H3
• InChIKey: VETSPNYBYBOKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxyphenyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
• IUPAC传统名: 4-(3-methoxyphenyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
• 别名: 3'-methoxy-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]biphenyl-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8818973
• LogD (pH = 7.4): 2.6448052
• Log P: 3.68957
• 摩尔折射率: 106.3605 cm^3
• 极化性: 42.20163 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.85
• LOG S: -4.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5