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

• ChemBase编号: 823466
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(onc1CC1CN(C(=O)C2CCN(CC2)C)CCO1)c1ncccc1
• Canonical SMILES: CN1CCC(CC1)C(=O)N1CCOC(C1)Cc1noc(n1)c1ccccn1
• InChI: InChI=1S/C19H25N5O3/c1-23-8-5-14(6-9-23)19(25)24-10-11-26-15(13-24)12-17-21-18(27-22-17)16-4-2-3-7-20-16/h2-4,7,14-15H,5-6,8-13H2,1H3
• InChIKey: NSFMJBOYMMZSKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.033388
• LogD (pH = 7.4): -0.3079748
• Log P: 1.0968503
• 摩尔折射率: 110.7418 cm^3
• 极化性: 38.924263 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.87
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4