(3R,5S)-N3-methyl-N3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

• ChemBase编号: 616084
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1c(noc1C)CN(C(=O)[C@@H]1C[C@H](C(=O)Nc2cnc(cc2)C)CNC1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C18H24N6O3/c1-11-4-5-15(9-20-11)22-17(25)13-6-14(8-19-7-13)18(26)24(3)10-16-21-12(2)27-23-16/h4-5,9,13-14,19H,6-8,10H2,1-3H3,(H,22,25)/t13-,14+/m0/s1
• InChIKey: ZJEKZRNTAJCYNR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-methyl-N3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-methyl-N3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N'-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.82407
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4794114
• LogD (pH = 7.4): -1.8173398
• Log P: -0.25500506
• 摩尔折射率: 100.5148 cm^3
• 极化性: 37.50917 Å^3
• 极化表面积: 113.25 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: -0.47
• LOG S: -2.82
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 5