4-(piperidin-1-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]butan-1-one

• ChemBase编号: 573547
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(CC(C1)c1ncccc1)C(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)CCCN1CCCCC1
• InChI: InChI=1S/C17H25N3O/c21-17(8-6-12-19-10-4-1-5-11-19)20-13-15(14-20)16-7-2-3-9-18-16/h2-3,7,9,15H,1,4-6,8,10-14H2
• InChIKey: AXTHONXTBCWZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]butan-1-one
• IUPAC传统名: 4-(piperidin-1-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]butan-1-one
• 别名: 2-{1-[4-(1-piperidinyl)butanoyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0952432
• LogD (pH = 7.4): -0.6920408
• Log P: 1.2906798
• 摩尔折射率: 84.0055 cm^3
• 极化性: 32.805065 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.4
• LOG S: -1.19
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5