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

• ChemBase编号: 827604
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CC(C1)c1cnccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H25N3O/c1-19-9-3-4-14(11-19)6-7-17(21)20-12-16(13-20)15-5-2-8-18-10-15/h2,5,8,10,14,16H,3-4,6-7,9,11-13H2,1H3
• InChIKey: JNOAGNNYTUTBIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4295998
• LogD (pH = 7.4): -0.7971175
• Log P: 0.8987034
• 摩尔折射率: 84.3356 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -0.84
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4