N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-4-(piperidin-3-yl)benzamide

• ChemBase编号: 480398
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(N(Cc1nc(cc(c1)C)C)C)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1ccc(cc1)C1CCCNC1)C
• InChI: InChI=1S/C21H27N3O/c1-15-11-16(2)23-20(12-15)14-24(3)21(25)18-8-6-17(7-9-18)19-5-4-10-22-13-19/h6-9,11-12,19,22H,4-5,10,13-14H2,1-3H3
• InChIKey: WRWLQQPKKQXCQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-4-(piperidin-3-yl)benzamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.88789445
• LogD (pH = 7.4): 0.1742529
• Log P: 2.687321
• 摩尔折射率: 101.84 cm^3
• 极化性: 39.001114 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.04
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4