2-(3-hydroxypiperidin-1-yl)-1-[3-(2-methylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 788721
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CN2CC(O)CCC2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C17H24N2O3/c1-13-5-2-3-7-16(13)22-15-10-19(11-15)17(21)12-18-8-4-6-14(20)9-18/h2-3,5,7,14-15,20H,4,6,8-12H2,1H3
• InChIKey: FBCBFVLQOSAYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-1-[3-(2-methylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-1-[3-(2-methylphenoxy)azetidin-1-yl]ethanone
• 别名: 1-{2-[3-(2-methylphenoxy)-1-azetidinyl]-2-oxoethyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7105118
• LogD (pH = 7.4): 0.8561545
• Log P: 1.129738
• 摩尔折射率: 84.4864 cm^3
• 极化性: 33.086605 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.65
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4