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

• ChemBase编号: 351651
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)CC(C)C)CCC1)C
• Canonical SMILES: CC(CC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-15(2)12-18(25)24-11-7-8-16(13-24)19-21-20-17(22(19)3)14-23-9-5-4-6-10-23/h15-16H,4-14H2,1-3H3
• InChIKey: WOQWLQHWMONTNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• 别名: 1-(3-methylbutanoyl)-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): -0.0029537901
• LogD (pH = 7.4): 1.2890205
• Log P: 1.4075456
• 摩尔折射率: 102.1981 cm^3
• 极化性: 38.76403 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.74
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5