N-ethyl-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 716761
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(noc1C(C)C)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)c1noc(n1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C18H27N5O/c1-4-22(12-15-7-9-19-10-8-15)16-6-5-11-23(13-16)18-20-17(14(2)3)24-21-18/h7-10,14,16H,4-6,11-13H2,1-3H3
• InChIKey: XPVDKDWLFITOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.073852465
• LogD (pH = 7.4): 1.7559135
• Log P: 3.152506
• 摩尔折射率: 97.1254 cm^3
• 极化性: 36.237103 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -0.51
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6