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

• ChemBase编号: 566741
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C2CCCCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCCCC1)CN1CCOCC1
• InChI: InChI=1S/C19H33N5O/c1-22-18(15-23-10-12-25-13-11-23)20-21-19(22)16-6-5-9-24(14-16)17-7-3-2-4-8-17/h16-17H,2-15H2,1H3
• InChIKey: NJRRNMJSMPDHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-cyclohexylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-(1-cyclohexylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 4-{[5-(1-cyclohexylpiperidin-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): -2.0007017
• LogD (pH = 7.4): -0.7352371
• Log P: 1.4789315
• 摩尔折射率: 102.0971 cm^3
• 极化性: 38.96733 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: 2.28
• LOG S: -2.67
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4