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

• ChemBase编号: 564550
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: n1c(noc1C1CC1)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1noc(n1)C1CC1
• InChI: InChI=1S/C20H31N5O3/c26-19(23-10-12-27-13-11-23)16-2-1-7-25(14-16)17-5-8-24(9-6-17)20-21-18(28-22-20)15-3-4-15/h15-17H,1-14H2
• InChIKey: WMGKITNQZXKGRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3200347
• LogD (pH = 7.4): -0.91817415
• Log P: 1.0186957
• 摩尔折射率: 107.2577 cm^3
• 极化性: 40.210262 Å^3
• 极化表面积: 74.94 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: 6
• 质子供体: 0
• Log P: -0.11
• LOG S: -3.26
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4