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

• ChemBase编号: 778831
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: N1(C(=O)Cc2cnccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Cc1cccnc1
• InChI: InChI=1S/C16H23N3O/c1-13-5-2-3-8-19(13)15-11-18(12-15)16(20)9-14-6-4-7-17-10-14/h4,6-7,10,13,15H,2-3,5,8-9,11-12H2,1H3
• InChIKey: OFNBLDDLZDSUFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3745584
• LogD (pH = 7.4): 0.46393952
• Log P: 1.207559
• 摩尔折射率: 79.1054 cm^3
• 极化性: 30.961048 Å^3
• 极化表面积: 36.44 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: 1.26
• LOG S: -0.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3