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

• ChemBase编号: 674193
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1nc(cn1CC1CNCCC1)CN1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCN(C1)Cc1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C15H27N5O/c1-15(2)12-19(6-7-21-15)10-14-11-20(18-17-14)9-13-4-3-5-16-8-13/h11,13,16H,3-10,12H2,1-2H3
• InChIKey: DCGLPXRPZQXXOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9645014
• LogD (pH = 7.4): -2.100793
• Log P: 0.6676656
• 摩尔折射率: 94.346 cm^3
• 极化性: 32.405975 Å^3
• 极化表面积: 55.21 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: 1
• Log P: 0.49
• LOG S: -0.75
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 4