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

• ChemBase编号: 544330
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCC(CC1)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC1CCN(CC1)c1oc2c(n1)cc(cc2)C
• InChI: InChI=1S/C18H23N5OS/c1-12-3-4-16-15(11-12)20-18(24-16)23-9-6-14(7-10-23)19-8-5-17-22-21-13(2)25-17/h3-4,11,14,19H,5-10H2,1-2H3
• InChIKey: YBXYDIHBWYLZLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9642299
• LogD (pH = 7.4): 0.16414465
• Log P: 2.202102
• 摩尔折射率: 100.2335 cm^3
• 极化性: 38.594414 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: 2.52
• LOG S: -2.95
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5