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

• ChemBase编号: 470777
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(c2cc(c3nc(no3)C)ccn2)CC1
• Canonical SMILES: CN(Cc1nnn(c1)C1CCN(CC1)c1nccc(c1)c1onc(n1)C)C
• InChI: InChI=1S/C18H24N8O/c1-13-20-18(27-22-13)14-4-7-19-17(10-14)25-8-5-16(6-9-25)26-12-15(21-23-26)11-24(2)3/h4,7,10,12,16H,5-6,8-9,11H2,1-3H3
• InChIKey: PIGSWQVBEUFICC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(1-{1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: dimethyl[(1-{1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]amine
• 别名: N,N-dimethyl-1-(1-{1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]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: 0
• LogD (pH = 5.5): 0.3161274
• LogD (pH = 7.4): 1.5974609
• Log P: 1.7104739
• 摩尔折射率: 125.7872 cm^3
• 极化性: 38.71471 Å^3
• 极化表面积: 89.0 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: 7
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.22
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 5