3-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}benzoic acid

• ChemBase编号: 327951
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C15H20N2O3/c18-15(19)13-3-1-2-12(8-13)9-16-10-14(11-16)17-4-6-20-7-5-17/h1-3,8,14H,4-7,9-11H2,(H,18,19)
• InChIKey: MSSBZSLSZOBIGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}benzoic acid
• 别名: 3-[(3-morpholin-4-ylazetidin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6120632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4038153
• LogD (pH = 7.4): -1.6104974
• Log P: -1.4087654
• 摩尔折射率: 76.6517 cm^3
• 极化性: 29.672964 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.1
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4