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

• ChemBase编号: 454928
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H23N5O/c1-14-5-2-3-8-23(14)17-10-21(11-17)18(24)15-6-4-7-16(9-15)22-12-19-20-13-22/h4,6-7,9,12-14,17H,2-3,5,8,10-11H2,1H3
• InChIKey: LUVJCFPSHKWXLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1126502
• LogD (pH = 7.4): 0.6357116
• Log P: 1.2477789
• 摩尔折射率: 105.3755 cm^3
• 极化性: 36.00718 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.88
• LOG S: -2.33
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3