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

• ChemBase编号: 523101
• 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)CC(C)C)CC1)CN1CCCCC1)C
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-15(2)13-18(25)24-11-7-16(8-12-24)19-21-20-17(22(19)3)14-23-9-5-4-6-10-23/h15-16H,4-14H2,1-3H3
• InChIKey: UJXPYWRPFKUEIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16001225
• LogD (pH = 7.4): 1.1328247
• Log P: 1.251638
• 摩尔折射率: 102.3521 cm^3
• 极化性: 38.76411 Å^3
• 极化表面积: 54.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.7
• 极化表面积: 54.26 Å^2