N-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(piperidin-4-yl)propanamide

• ChemBase编号: 738636
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: n1(c(nnc1)CCC(=O)N(C1CCNCC1)C)C
• Canonical SMILES: CN(C(=O)CCc1nncn1C)C1CCNCC1
• InChI: InChI=1S/C12H21N5O/c1-16-9-14-15-11(16)3-4-12(18)17(2)10-5-7-13-8-6-10/h9-10,13H,3-8H2,1-2H3
• InChIKey: VUBCVTADKOROSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(piperidin-4-yl)propanamide
• IUPAC传统名: N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)-N-(piperidin-4-yl)propanamide
• 别名: N-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-piperidin-4-ylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8702445
• LogD (pH = 7.4): -4.1851883
• Log P: -1.6499046
• 摩尔折射率: 71.2317 cm^3
• 极化性: 26.621922 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: -1.06
• LOG S: -1.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4