4-{[5-(1-cycloheptylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine

• ChemBase编号: 766230
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C2CCCCCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCCCCC1)CN1CCOCC1
• InChI: InChI=1S/C20H35N5O/c1-23-19(16-24-11-13-26-14-12-24)21-22-20(23)17-7-6-10-25(15-17)18-8-4-2-3-5-9-18/h17-18H,2-16H2,1H3
• InChIKey: JEGFHDPRXUNELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-cycloheptylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-(1-cycloheptylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 4-{[5-(1-cycloheptylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5911945
• LogD (pH = 7.4): -0.5031132
• Log P: 1.9235002
• 摩尔折射率: 106.6981 cm^3
• 极化性: 40.808514 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 2.84
• LOG S: -3.25
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4