2,3-dimethoxy-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 735621
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)NCC2CN(Cc3cnccc3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-9-3-8-18(20(19)27-2)21(25)23-13-17-7-5-11-24(15-17)14-16-6-4-10-22-12-16/h3-4,6,8-10,12,17H,5,7,11,13-15H2,1-2H3,(H,23,25)
• InChIKey: VBRFNPLXWFUVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2,3-dimethoxy-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}benzamide
• 别名: 2,3-dimethoxy-N-{[1-(3-pyridinylmethyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.821181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9378938
• LogD (pH = 7.4): 0.83476055
• Log P: 1.7679839
• 摩尔折射率: 105.5855 cm^3
• 极化性: 40.57952 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.15
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5