1-{2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoyl}azetidin-3-ol

• ChemBase编号: 770064
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(=O)c2c(c(NCc3ncccc3)ccc2)C)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1cccc(c1C)NCc1ccccn1
• InChI: InChI=1S/C17H19N3O2/c1-12-15(17(22)20-10-14(21)11-20)6-4-7-16(12)19-9-13-5-2-3-8-18-13/h2-8,14,19,21H,9-11H2,1H3
• InChIKey: DVNQPLYBQRLWOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoyl}azetidin-3-ol
• IUPAC传统名: 1-{2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoyl}azetidin-3-ol
• 别名: 1-{2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoyl}azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.754613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0280584
• LogD (pH = 7.4): 1.0436478
• Log P: 1.0438504
• 摩尔折射率: 86.0918 cm^3
• 极化性: 32.015957 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.05
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4