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

• ChemBase编号: 743843
• 分子式: C16H25N5O5
• 平均质量: 367.4002
• 单一同位素质量: 367.18556893
• SMILES: c1(nonc1C)OCCNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCCOc1nonc1C
• InChI: InChI=1S/C16H25N5O5/c1-11-15(20-26-19-11)25-5-2-18-14(22)12-8-13(10-17-9-12)16(23)21-3-6-24-7-4-21/h12-13,17H,2-10H2,1H3,(H,18,22)/t12-,13-/m1/s1
• InChIKey: CDPOBJWHCROSNW-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.868989
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.8228855
• LogD (pH = 7.4): -3.3467839
• Log P: -1.7878433
• 摩尔折射率: 92.244 cm^3
• 极化性: 35.18718 Å^3
• 极化表面积: 118.82 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: 8
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.23
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 6