[1-(1-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 560805
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2c(N3CCOCC3)nccc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H27N7O/c19-12-16-14-25(22-21-16)17-3-6-23(7-4-17)13-15-2-1-5-20-18(15)24-8-10-26-11-9-24/h1-2,5,14,17H,3-4,6-13,19H2
• InChIKey: BWCUYWINVSHDIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-(1-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-(1-{1-[(2-morpholin-4-ylpyridin-3-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.7511373
• LogD (pH = 7.4): -1.3130964
• Log P: 0.24507812
• 摩尔折射率: 112.993 cm^3
• 极化性: 38.55964 Å^3
• 极化表面积: 85.33 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: 6
• 质子供体: 1
• Log P: -0.86
• LOG S: -1.37
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 5