1-[({1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}carbamoyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 794662
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)CN1CCC(C(=O)N)CC1)C
• Canonical SMILES: O=C(NC(c1onc(n1)c1cccnc1)C)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C17H22N6O3/c1-11(17-21-16(22-26-17)13-3-2-6-19-9-13)20-14(24)10-23-7-4-12(5-8-23)15(18)25/h2-3,6,9,11-12H,4-5,7-8,10H2,1H3,(H2,18,25)(H,20,24)
• InChIKey: FLJAOUPHAWENPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}carbamoyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[({1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}carbamoyl)methyl]piperidine-4-carboxamide
• 别名: 1-[2-oxo-2-({1-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.211287
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7443925
• LogD (pH = 7.4): -0.37365064
• Log P: -0.22798647
• 摩尔折射率: 105.2995 cm^3
• 极化性: 36.500618 Å^3
• 极化表面积: 127.24 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: 7
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.26
• 极化表面积: 127.24 Å^2
• 可自由旋转的化学键: 6