1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-phenoxybutan-1-one

• ChemBase编号: 731135
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(CC(N2C(C)CCCC2)C1)C(=O)CCCOc1ccccc1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)CCCOc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-16-8-5-6-12-21(16)17-14-20(15-17)19(22)11-7-13-23-18-9-3-2-4-10-18/h2-4,9-10,16-17H,5-8,11-15H2,1H3
• InChIKey: LVFVQNGCFFSXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-phenoxybutan-1-one
• IUPAC传统名: 1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-phenoxybutan-1-one
• 别名: 2-methyl-1-[1-(4-phenoxybutanoyl)-3-azetidinyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.107525475
• LogD (pH = 7.4): 1.8773125
• Log P: 2.633469
• 摩尔折射率: 91.9569 cm^3
• 极化性: 36.22526 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6