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

• ChemBase编号: 678310
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1(c(nnc1C1CCN(C(=O)CCCC)CC1)CN1CCCCC1)C
• Canonical SMILES: CCCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H33N5O/c1-3-4-8-18(25)24-13-9-16(10-14-24)19-21-20-17(22(19)2)15-23-11-6-5-7-12-23/h16H,3-15H2,1-2H3
• InChIKey: LNOFCAQYJBJVNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0024627
• LogD (pH = 7.4): 1.2903742
• Log P: 1.4091877
• 摩尔折射率: 102.4045 cm^3
• 极化性: 38.76411 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.49
• LOG S: -3.86
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6