5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 703170
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(C2CN(C(=O)CC2)Cc2ncccc2)onc1CN1CCOCC1
• Canonical SMILES: O=C1CCC(CN1Cc1ccccn1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C18H23N5O3/c24-17-5-4-14(11-23(17)12-15-3-1-2-6-19-15)18-20-16(21-26-18)13-22-7-9-25-10-8-22/h1-3,6,14H,4-5,7-13H2
• InChIKey: BILKSEMPBYTPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)piperidin-2-one
• 别名: 5-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]-1-(2-pyridinylmethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.42002317
• LogD (pH = 7.4): 0.4513673
• Log P: 0.45177472
• 摩尔折射率: 95.374 cm^3
• 极化性: 36.406136 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: -0.48
• LOG S: -1.41
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5