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

• ChemBase编号: 581968
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CC2CCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CC1CCC1)CN1CCOCC1
• InChI: InChI=1S/C18H31N5O/c1-21-17(14-22-8-10-24-11-9-22)19-20-18(21)16-6-3-7-23(13-16)12-15-4-2-5-15/h15-16H,2-14H2,1H3
• InChIKey: AZOVVDWTLPZJJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(cyclobutylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(cyclobutylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(cyclobutylmethyl)piperidin-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): -2.512245
• LogD (pH = 7.4): -1.0612943
• Log P: 0.9048069
• 摩尔折射率: 97.6259 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.06
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5