N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(pyridine-4-carbonyl)piperidin-4-amine

• ChemBase编号: 324718
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(noc1CN(C1CCN(C(=O)c2ccncc2)CC1)C)C1CC1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)c1ccncc1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C18H23N5O2/c1-22(12-16-20-17(21-25-16)13-2-3-13)15-6-10-23(11-7-15)18(24)14-4-8-19-9-5-14/h4-5,8-9,13,15H,2-3,6-7,10-12H2,1H3
• InChIKey: SPBAPFDSNWDHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(pyridine-4-carbonyl)piperidin-4-amine
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(pyridine-4-carbonyl)piperidin-4-amine
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-isonicotinoyl-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7405473
• LogD (pH = 7.4): 0.7513509
• Log P: 0.96230274
• 摩尔折射率: 94.8033 cm^3
• 极化性: 35.400486 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.82
• LOG S: -2.3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5