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

• ChemBase编号: 631557
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C2CCCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCCC1)CN1CCOCC1
• InChI: InChI=1S/C18H31N5O/c1-21-17(14-22-9-11-24-12-10-22)19-20-18(21)15-5-4-8-23(13-15)16-6-2-3-7-16/h15-16H,2-14H2,1H3
• InChIKey: WYMCSSVHGISAMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-cyclopentylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-(1-cyclopentylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 4-{[5-(1-cyclopentylpiperidin-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): -2.3930616
• LogD (pH = 7.4): -0.9666983
• Log P: 1.0343628
• 摩尔折射率: 97.4961 cm^3
• 极化性: 37.126663 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: 1.71
• LOG S: -2.08
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4