{1-[1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase编号: 781092
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2cc(OCC(=C)C)ccc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C19H27N5O/c1-15(2)14-25-19-5-3-4-16(10-19)12-23-8-6-18(7-9-23)24-13-17(11-20)21-22-24/h3-5,10,13,18H,1,6-9,11-12,14,20H2,2H3
• InChIKey: JQCQZEWJJYIAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC传统名: {1-[1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanamine
• 别名: 1-[1-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4880834
• LogD (pH = 7.4): -0.05840574
• Log P: 1.7956895
• 摩尔折射率: 111.2412 cm^3
• 极化性: 38.785473 Å^3
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.84
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 7