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

• ChemBase编号: 391568
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: n1c(onc1CC)CCNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1
• Canonical SMILES: CCc1noc(n1)CCNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H27N5O4/c1-2-14-20-15(26-21-14)3-4-19-16(23)12-9-13(11-18-10-12)17(24)22-5-7-25-8-6-22/h12-13,18H,2-11H2,1H3,(H,19,23)/t12-,13+/m1/s1
• InChIKey: CJLAZJNGIPLSHV-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.118355
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8307402
• LogD (pH = 7.4): -2.2824602
• Log P: -0.7212896
• 摩尔折射率: 94.9226 cm^3
• 极化性: 36.27356 Å^3
• 极化表面积: 109.59 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: 2
• Log P: -1.12
• LOG S: -2.22
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6