N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine

• ChemBase编号: 772822
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: s1c(nnc1c1ccccc1)N1CCC(N(Cc2nc(on2)C)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1nnc(s1)c1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C18H22N6OS/c1-13-19-16(22-25-13)12-23(2)15-8-10-24(11-9-15)18-21-20-17(26-18)14-6-4-3-5-7-14/h3-7,15H,8-12H2,1-2H3
• InChIKey: PBXCQFIVVGORQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• IUPAC传统名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• 别名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5776206
• LogD (pH = 7.4): 2.6397405
• Log P: 2.7025895
• 摩尔折射率: 115.0239 cm^3
• 极化性: 38.816536 Å^3
• 极化表面积: 71.18 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: 0
• Log P: 2.12
• LOG S: -2.7
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5