3-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-3-hydroxy-1-methylpiperidin-2-one

• ChemBase编号: 631563
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(C(=O)N(CCC1)C)(CN1CC(Oc2c(cccc2C)C)C1)O
• Canonical SMILES: CN1CCCC(C1=O)(O)CN1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C18H26N2O3/c1-13-6-4-7-14(2)16(13)23-15-10-20(11-15)12-18(22)8-5-9-19(3)17(18)21/h4,6-7,15,22H,5,8-12H2,1-3H3
• InChIKey: KHOOYIWCJOBWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-3-hydroxy-1-methylpiperidin-2-one
• IUPAC传统名: 3-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-3-hydroxy-1-methylpiperidin-2-one
• 别名: 3-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-3-hydroxy-1-methylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.44357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29962784
• LogD (pH = 7.4): 1.7062817
• Log P: 1.8713064
• 摩尔折射率: 89.5674 cm^3
• 极化性: 34.85051 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: 1.82
• LOG S: -3.08
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4