3-({4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine

• ChemBase编号: 336657
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H27N5O2/c1-14-5-3-6-15(2)19(14)27-17-11-24(12-17)20(26)18-13-25(23-22-18)10-16-7-4-8-21-9-16/h3,5-6,13,16-17,21H,4,7-12H2,1-2H3
• InChIKey: UJUSWIOAZFJUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine
• IUPAC传统名: 3-({4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1,2,3-triazol-1-yl}methyl)piperidine
• 别名: 3-[(4-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8219138
• LogD (pH = 7.4): -0.3511081
• Log P: 2.409123
• 摩尔折射率: 115.0296 cm^3
• 极化性: 39.47939 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.01
• LOG S: -3.61
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5