2-methyl-1-[4-({[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}methyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 779182
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: N1(C(=O)C(C)C)CCC(CNC(Cn2ncnc2)C)CC1
• Canonical SMILES: CC(Cn1ncnc1)NCC1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C15H27N5O/c1-12(2)15(21)19-6-4-14(5-7-19)8-17-13(3)9-20-11-16-10-18-20/h10-14,17H,4-9H2,1-3H3
• InChIKey: JTSRCTYEBGSSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-({[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}methyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-methyl-1-[4-({[1-(1,2,4-triazol-1-yl)propan-2-yl]amino}methyl)piperidin-1-yl]propan-1-one
• 别名: N-[(1-isobutyrylpiperidin-4-yl)methyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4877949
• LogD (pH = 7.4): -1.696407
• Log P: 0.7245812
• 摩尔折射率: 95.0204 cm^3
• 极化性: 32.12568 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.51
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6