3-methoxy-2-methyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 478219
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)NCC2CN(Cc3ncccc3)CC2)c(c(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1C)C(=O)NCC1CCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O2/c1-15-18(7-5-8-19(15)25-2)20(24)22-12-16-9-11-23(13-16)14-17-6-3-4-10-21-17/h3-8,10,16H,9,11-14H2,1-2H3,(H,22,24)
• InChIKey: KZYGHWJTVGONTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2-methyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-methoxy-2-methyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-methoxy-2-methyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.978416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06761295
• LogD (pH = 7.4): 1.6257019
• Log P: 2.0759797
• 摩尔折射率: 99.0403 cm^3
• 极化性: 37.98362 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