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

• ChemBase编号: 725715
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: n1c(onc1CNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)C1CCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H27N5O4/c24-16(20-11-15-21-17(27-22-15)12-2-1-3-12)13-8-14(10-19-9-13)18(25)23-4-6-26-7-5-23/h12-14,19H,1-11H2,(H,20,24)/t13-,14+/m1/s1
• InChIKey: KXKZJCJXDCCTGI-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.808469
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5350478
• LogD (pH = 7.4): -1.9867634
• Log P: -0.42560354
• 摩尔折射率: 97.5965 cm^3
• 极化性: 37.38907 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.51
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5