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

• ChemBase编号: 651865
• 分子式: C20H31N5O4
• 平均质量: 405.49124
• 单一同位素质量: 405.2376045
• SMILES: n1c(onc1C)CC1CCN(C(=O)[C@@H]2C[C@@H](C(=O)N3CCOCC3)CNC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)[C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H31N5O4/c1-14-22-18(29-23-14)10-15-2-4-24(5-3-15)19(26)16-11-17(13-21-12-16)20(27)25-6-8-28-9-7-25/h15-17,21H,2-13H2,1H3/t16-,17-/m1/s1
• InChIKey: GWCOXYDYAXARFK-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: -0.41
• LOG S: -3.12

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.709415
• LogD (pH = 7.4): -2.1609545
• Log P: -0.6001227
• 摩尔折射率: 107.3654 cm^3
• 极化性: 40.972218 Å^3
• 极化表面积: 100.8 Å^2