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

• ChemBase编号: 400821
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)CCC(C)C)CCC1)C
• Canonical SMILES: CC(CCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1)C
• InChI: InChI=1S/C20H35N5O/c1-16(2)9-10-19(26)25-13-7-8-17(14-25)20-22-21-18(23(20)3)15-24-11-5-4-6-12-24/h16-17H,4-15H2,1-3H3
• InChIKey: ARRYHVNDPKTLNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4416147
• LogD (pH = 7.4): 1.7335892
• Log P: 1.8521142
• 摩尔折射率: 106.7991 cm^3
• 极化性: 40.6047 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: 2.88
• LOG S: -4.29
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6