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

• ChemBase编号: 540642
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ncccc2)onc1CN1CCOCC1
• Canonical SMILES: O=C1CCC(CN1CCc1ccccn1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c25-18-5-4-15(13-24(18)8-6-16-3-1-2-7-20-16)19-21-17(22-27-19)14-23-9-11-26-12-10-23/h1-3,7,15H,4-6,8-14H2
• InChIKey: FPJOCKLCVFZRGH-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-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• 别名: 5-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]-1-[2-(2-pyridinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.58435565
• LogD (pH = 7.4): 0.64178866
• Log P: 0.64255506
• 摩尔折射率: 100.0734 cm^3
• 极化性: 38.24066 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: 0.01
• LOG S: -1.93
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6