2-amino-1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 509536
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)CN)CCC1)C
• Canonical SMILES: NCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C16H28N6O/c1-20-14(12-21-7-3-2-4-8-21)18-19-16(20)13-6-5-9-22(11-13)15(23)10-17/h13H,2-12,17H2,1H3
• InChIKey: JOLDJDHSWNWUON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-amino-1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: (2-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.847127
• LogD (pH = 7.4): -1.8710686
• Log P: -0.94870794
• 摩尔折射率: 91.7813 cm^3
• 极化性: 34.774403 Å^3
• 极化表面积: 80.28 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: 0.2
• LOG S: -3.02
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4