3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 598970
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(CC(=O)N2CCC(CC2)CCC(=O)NCC2OCCC2)nonc1C
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C18H28N4O4/c1-13-16(21-26-20-13)11-18(24)22-8-6-14(7-9-22)4-5-17(23)19-12-15-3-2-10-25-15/h14-15H,2-12H2,1H3,(H,19,23)
• InChIKey: GJZHCJRFZGJKNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.536829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.100927494
• LogD (pH = 7.4): -0.10092734
• Log P: -0.10092733
• 摩尔折射率: 96.1029 cm^3
• 极化性: 36.575855 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.7
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7