1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)azetidin-3-ol

• ChemBase编号: 530519
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(CC(C1)O)Cc1cc(c(cc1)OCCN1CCCCC1)OC
• Canonical SMILES: COc1cc(ccc1OCCN1CCCCC1)CN1CC(C1)O
• InChI: InChI=1S/C18H28N2O3/c1-22-18-11-15(12-20-13-16(21)14-20)5-6-17(18)23-10-9-19-7-3-2-4-8-19/h5-6,11,16,21H,2-4,7-10,12-14H2,1H3
• InChIKey: GPECLIPCVHVOBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)azetidin-3-ol
• IUPAC传统名: 1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)azetidin-3-ol
• 别名: 1-[3-methoxy-4-(2-piperidin-1-ylethoxy)benzyl]azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.792512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8204652
• LogD (pH = 7.4): 0.54371184
• Log P: 1.6664509
• 摩尔折射率: 91.6817 cm^3
• 极化性: 35.990524 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.92
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7