2,4-dimethoxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 706379
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(c1c(cc(cc1)OC)OC)N(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N(C1CCN(CC1)C)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O3/c1-23-11-8-17(9-12-23)24(15-16-5-4-10-22-14-16)21(25)19-7-6-18(26-2)13-20(19)27-3/h4-7,10,13-14,17H,8-9,11-12,15H2,1-3H3
• InChIKey: NSKGMOFWMLKAIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 2,4-dimethoxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 2,4-dimethoxy-N-(1-methyl-4-piperidinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3797864
• LogD (pH = 7.4): 0.44671342
• Log P: 1.4895025
• 摩尔折射率: 105.763 cm^3
• 极化性: 40.57703 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.29
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6