2-methyl-1-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]azetidin-3-yl}piperidine

• ChemBase编号: 416733
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C18H23N5O/c1-13-4-2-3-9-23(13)16-10-22(11-16)18(24)15-7-5-14(6-8-15)17-19-12-20-21-17/h5-8,12-13,16H,2-4,9-11H2,1H3,(H,19,20,21)
• InChIKey: GBLJZGCXDMEQHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]azetidin-3-yl}piperidine
• IUPAC传统名: 2-methyl-1-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]azetidin-3-yl}piperidine
• 别名: 2-methyl-1-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-3-azetidinyl}piperidine

理论计算性质

JChem

• Acid pKa: 9.450565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.003135284
• LogD (pH = 7.4): 1.7416937
• Log P: 2.146435
• 摩尔折射率: 105.4835 cm^3
• 极化性: 36.001785 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.02
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3