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

• ChemBase编号: 580316
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCCCC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H29N5O/c1-14-18-16(20-19-14)7-8-17(23)22-11-5-6-15(13-22)12-21-9-3-2-4-10-21/h15H,2-13H2,1H3,(H,18,19,20)
• InChIKey: BHDRWFDTDZDFOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[3-(piperidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[3-(piperidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-(1-piperidinylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 9.010178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3808684
• LogD (pH = 7.4): -1.072564
• Log P: 0.1980692
• 摩尔折射率: 92.8058 cm^3
• 极化性: 35.079357 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.17
• LOG S: -2.53
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5