3-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 526306
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1c(onc1CC1CCN(C(=O)C2CN(C(=O)N)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C18H27N5O3/c19-18(25)23-7-1-2-14(11-23)17(24)22-8-5-12(6-9-22)10-15-20-16(26-21-15)13-3-4-13/h12-14H,1-11H2,(H2,19,25)
• InChIKey: DJNGQAUCELZEHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: 3-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• 别名: 3-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.875799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77031666
• LogD (pH = 7.4): 0.77031755
• Log P: 0.77031755
• 摩尔折射率: 96.2312 cm^3
• 极化性: 36.207077 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.15
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4