2,6-difluoro-3-methyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 669065
• 分子式: C19H21F2N3O
• 平均质量: 345.3863464
• 单一同位素质量: 345.16526875
• SMILES: c1(C(=O)NCC2CN(Cc3ncccc3)CC2)c(c(ccc1F)C)F
• Canonical SMILES: O=C(c1c(F)ccc(c1F)C)NCC1CCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H21F2N3O/c1-13-5-6-16(20)17(18(13)21)19(25)23-10-14-7-9-24(11-14)12-15-4-2-3-8-22-15/h2-6,8,14H,7,9-12H2,1H3,(H,23,25)
• InChIKey: HBCNKSXLMQNGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-3-methyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 2,6-difluoro-3-methyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 2,6-difluoro-3-methyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.809955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46077496
• LogD (pH = 7.4): 2.1243708
• Log P: 2.519055
• 摩尔折射率: 93.0099 cm^3
• 极化性: 34.820244 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.26
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5