4-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 367528
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1c(onc1COc1ccccc1)CN1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H26N4O4/c25-20(24-9-11-26-12-10-24)16-5-4-8-23(13-16)14-19-21-18(22-28-19)15-27-17-6-2-1-3-7-17/h1-3,6-7,16H,4-5,8-15H2
• InChIKey: BRIRFKYDSVKHLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carbonyl)morpholine
• 别名: 4-[(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.01043082
• LogD (pH = 7.4): 1.3422723
• Log P: 1.482753
• 摩尔折射率: 104.0483 cm^3
• 极化性: 39.816845 Å^3
• 极化表面积: 80.93 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: 1.35
• LOG S: -0.33
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6