1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine

• ChemBase编号: 637574
• 分子式: C17H20ClN5OS
• 平均质量: 377.8916
• 单一同位素质量: 377.10770897
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(NCc2nc(no2)CC)CC1
• Canonical SMILES: CCc1noc(n1)CNC1CCN(CC1)c1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C17H20ClN5OS/c1-2-15-21-16(24-22-15)10-19-12-5-7-23(8-6-12)17-20-13-4-3-11(18)9-14(13)25-17/h3-4,9,12,19H,2,5-8,10H2,1H3
• InChIKey: HQWBNUCWBVFOJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
• 别名: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3172421
• LogD (pH = 7.4): 3.8067865
• Log P: 4.0205398
• 摩尔折射率: 99.7988 cm^3
• 极化性: 38.792828 Å^3
• 极化表面积: 67.08 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: 2.62
• LOG S: -3.19
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5