2-methyl-4-phenyl-3-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyridine

• ChemBase编号: 863333
• 分子式: C21H19N3O
• 平均质量: 329.39506
• 单一同位素质量: 329.15281224
• SMILES: N1(C(=O)c2c(c3ccccc3)ccnc2C)CC(C1)c1cnccc1
• Canonical SMILES: Cc1nccc(c1C(=O)N1CC(C1)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C21H19N3O/c1-15-20(19(9-11-23-15)16-6-3-2-4-7-16)21(25)24-13-18(14-24)17-8-5-10-22-12-17/h2-12,18H,13-14H2,1H3
• InChIKey: YFCBPKVMYUQOBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-3-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyridine
• IUPAC传统名: 2-methyl-4-phenyl-3-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyridine
• 别名: 2-methyl-4-phenyl-3-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9256729
• LogD (pH = 7.4): 2.113327
• Log P: 2.1160512
• 摩尔折射率: 97.7515 cm^3
• 极化性: 38.507263 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.44
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3