4-[3-({1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}oxy)benzoyl]morpholine

• ChemBase编号: 863270
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(nnc(o1)C)CN1CCC(Oc2cc(C(=O)N3CCOCC3)ccc2)CC1
• Canonical SMILES: Cc1nnc(o1)CN1CCC(CC1)Oc1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O4/c1-15-21-22-19(27-15)14-23-7-5-17(6-8-23)28-18-4-2-3-16(13-18)20(25)24-9-11-26-12-10-24/h2-4,13,17H,5-12,14H2,1H3
• InChIKey: GYLBVURZDRVCOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-({1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}oxy)benzoyl]morpholine
• IUPAC传统名: 4-[3-({1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}oxy)benzoyl]morpholine
• 别名: 4-[3-({1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}oxy)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2561051
• LogD (pH = 7.4): -0.23261663
• Log P: -0.17598332
• 摩尔折射率: 105.2245 cm^3
• 极化性: 39.531147 Å^3
• 极化表面积: 80.93 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: 0.53
• LOG S: -2.47
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5