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

• ChemBase编号: 850432
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCC(Cn2nnc(c2)CNC)CC1
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C18H24N6O/c1-13-3-4-17-16(9-13)20-18(25-17)23-7-5-14(6-8-23)11-24-12-15(10-19-2)21-22-24/h3-4,9,12,14,19H,5-8,10-11H2,1-2H3
• InChIKey: LYKMSDHJHJFLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-{[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(1-{[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]amine
• 别名: N-methyl-1-(1-{[1-(5-methyl-1,3-benzoxazol-2-yl)-4-piperidinyl]methyl}-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): 0.11267909
• LogD (pH = 7.4): 1.8469254
• Log P: 2.5828688
• 摩尔折射率: 107.9914 cm^3
• 极化性: 37.69134 Å^3
• 极化表面积: 72.01 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: 1.96
• LOG S: -2.34
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 5