2-(3-phenylpiperidin-1-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 605434
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(C(=O)CN2CC(c3ccccc3)CCC2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H25N3O/c25-21(24-14-19(15-24)20-10-4-5-11-22-20)16-23-12-6-9-18(13-23)17-7-2-1-3-8-17/h1-5,7-8,10-11,18-19H,6,9,12-16H2
• InChIKey: UVYNIQOIGWLINF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpiperidin-1-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-phenylpiperidin-1-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethanone
• 别名: 2-{1-[(3-phenyl-1-piperidinyl)acetyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15252692
• LogD (pH = 7.4): 1.6249346
• Log P: 2.2637827
• 摩尔折射率: 99.1177 cm^3
• 极化性: 38.65034 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4