5-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 534171
• 分子式: C19H30N6O3
• 平均质量: 390.4799
• 单一同位素质量: 390.23793885
• SMILES: c1(nc(on1)CN1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1)C(=O)N
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C19H30N6O3/c20-17(26)18-21-16(28-22-18)13-23-10-5-15(6-11-23)25-9-3-4-14(12-25)19(27)24-7-1-2-8-24/h14-15H,1-13H2,(H2,20,26)
• InChIKey: HQPYJJPMEHZEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -3.9648685
• LogD (pH = 7.4): -2.7924423
• Log P: -0.33950043
• 摩尔折射率: 106.1187 cm^3
• 极化性: 39.895283 Å^3
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.185555
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 0.2
• LOG S: -3.53
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1