1-(1,3-benzothiazol-2-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-amine

• ChemBase编号: 427277
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(nc2c(s1)cccc2)N1CCC(N(Cc2nc(on2)C(C)C)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1nc2c(s1)cccc2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C19H25N5OS/c1-13(2)18-21-17(22-25-18)12-23(3)14-8-10-24(11-9-14)19-20-15-6-4-5-7-16(15)26-19/h4-7,13-14H,8-12H2,1-3H3
• InChIKey: UXYDIEOPDCQFRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzothiazol-2-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(1,3-benzothiazol-2-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpiperidin-4-amine
• 别名: 1-(1,3-benzothiazol-2-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2836835
• LogD (pH = 7.4): 4.3392944
• Log P: 4.4009686
• 摩尔折射率: 104.8632 cm^3
• 极化性: 40.58229 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 2.86
• LOG S: -3.34
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5