3-methoxy-4-methyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 752827
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(c1cc(c(cc1)C)OC)NCC1CN(Cc2cnccc2)CC1
• Canonical SMILES: COc1cc(ccc1C)C(=O)NCC1CCN(C1)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O2/c1-15-5-6-18(10-19(15)25-2)20(24)22-12-17-7-9-23(14-17)13-16-4-3-8-21-11-16/h3-6,8,10-11,17H,7,9,12-14H2,1-2H3,(H,22,24)
• InChIKey: DDOTWEWVVDWJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-4-methyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-methoxy-4-methyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-methoxy-4-methyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.88275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8301578
• LogD (pH = 7.4): 0.9305608
• Log P: 1.9945079
• 摩尔折射率: 99.5625 cm^3
• 极化性: 37.98183 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.51
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6