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

• ChemBase编号: 749892
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)CCCN2CCCCC2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)CCCN1CCCCC1
• InChI: InChI=1S/C17H25N3O/c21-17(7-5-11-19-9-2-1-3-10-19)20-13-16(14-20)15-6-4-8-18-12-15/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2
• InChIKey: CGPBIIXOUIODQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]butan-1-one
• IUPAC传统名: 4-(piperidin-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]butan-1-one
• 别名: 3-{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): -2.4690793
• LogD (pH = 7.4): -1.0150002
• Log P: 0.96849227
• 摩尔折射率: 84.5356 cm^3
• 极化性: 32.804443 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