N-methyl-1-(oxolane-2-carbonyl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 866224
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1CCN(C(=O)C2OCCC2)CC1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)C1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C18H29N5O3/c1-13(2)23-12-19-20-16(23)11-21(3)17(24)14-6-8-22(9-7-14)18(25)15-5-4-10-26-15/h12-15H,4-11H2,1-3H3
• InChIKey: SICGXUPDMOVVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(oxolane-2-carbonyl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(tetrahydro-2-furanylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.953081
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.71011937
• LogD (pH = 7.4): -0.7100083
• Log P: -0.7100069
• 摩尔折射率: 99.1712 cm^3
• 极化性: 37.359783 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.41
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5