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

• ChemBase编号: 395490
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(C(=O)NCC2CN(Cc3ncccc3)CC2)c(c(F)ccc1)OC
• Canonical SMILES: COc1c(F)cccc1C(=O)NCC1CCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H22FN3O2/c1-25-18-16(6-4-7-17(18)20)19(24)22-11-14-8-10-23(12-14)13-15-5-2-3-9-21-15/h2-7,9,14H,8,10-13H2,1H3,(H,22,24)
• InChIKey: BSZJULHGUALSBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.569458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.400348
• LogD (pH = 7.4): 1.2803209
• Log P: 1.7052604
• 摩尔折射率: 94.2155 cm^3
• 极化性: 35.888622 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: 1.3
• LOG S: -1.51
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6