3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 330787
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)nonc1C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C18H23N5O3/c1-13-17(22-26-21-13)18(25)23-9-6-14(7-10-23)4-5-16(24)20-12-15-3-2-8-19-11-15/h2-3,8,11,14H,4-7,9-10,12H2,1H3,(H,20,24)
• InChIKey: SWBRVXIULDDJNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.807679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06542032
• LogD (pH = 7.4): 0.0061051897
• Log P: 0.0071189506
• 摩尔折射率: 96.2525 cm^3
• 极化性: 35.86967 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.17
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6