1-{5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}azetidin-3-ol

• ChemBase编号: 396289
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(c2ncc(C(=O)N3CC(Cn4cncc4)CCC3)cc2)CC(C1)O
• Canonical SMILES: OC1CN(C1)c1ccc(cn1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H23N5O2/c24-16-11-23(12-16)17-4-3-15(8-20-17)18(25)22-6-1-2-14(10-22)9-21-7-5-19-13-21/h3-5,7-8,13-14,16,24H,1-2,6,9-12H2
• InChIKey: LRGUVQAECOYVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}azetidin-3-ol
• IUPAC传统名: 1-{5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}azetidin-3-ol
• 别名: 1-(5-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.76051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23950404
• LogD (pH = 7.4): 0.30198827
• Log P: 0.37145332
• 摩尔折射率: 95.6002 cm^3
• 极化性: 35.573032 Å^3
• 极化表面积: 74.49 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: -1.36
• LOG S: -1.84
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4