2-{3-[3-(pyridin-2-yl)azetidine-1-carbonyl]piperidin-1-yl}pyridine

• ChemBase编号: 843837
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N1(C(=O)C2CN(c3ncccc3)CCC2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H22N4O/c24-19(23-13-16(14-23)17-7-1-3-9-20-17)15-6-5-11-22(12-15)18-8-2-4-10-21-18/h1-4,7-10,15-16H,5-6,11-14H2
• InChIKey: WDNVVBLAGCJQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(pyridin-2-yl)azetidine-1-carbonyl]piperidin-1-yl}pyridine
• IUPAC传统名: 2-{3-[3-(pyridin-2-yl)azetidine-1-carbonyl]piperidin-1-yl}pyridine
• 别名: 2-{3-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0208848
• LogD (pH = 7.4): 1.8894641
• Log P: 1.9335799
• 摩尔折射率: 93.2075 cm^3
• 极化性: 35.587353 Å^3
• 极化表面积: 49.33 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: 0.91
• LOG S: -1.03
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3