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

• ChemBase编号: 720147
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: N1(C(=O)CCN2CC(N3CCCCC3)C2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C17H31N3O/c1-15-6-5-10-20(12-15)17(21)7-11-18-13-16(14-18)19-8-3-2-4-9-19/h15-16H,2-14H2,1H3
• InChIKey: AWSIYZRJNAPBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpiperidin-1-yl)-3-[3-(piperidin-1-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 1-(3-methylpiperidin-1-yl)-3-[3-(piperidin-1-yl)azetidin-1-yl]propan-1-one
• 别名: 3-methyl-1-[3-(3-piperidin-1-ylazetidin-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5998764
• LogD (pH = 7.4): 0.058948185
• Log P: 1.5181668
• 摩尔折射率: 86.8636 cm^3
• 极化性: 34.11747 Å^3
• 极化表面积: 26.79 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: 1.37
• LOG S: -2.51
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4