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

• ChemBase编号: 422523
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H27N5O2/c1-12-17-15(19-18-12)2-3-16(23)21-8-4-13(5-9-21)20-10-6-14(22)7-11-20/h13-14,22H,2-11H2,1H3,(H,17,18,19)
• InChIKey: LXDWWBAYRVNULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1'-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.403332
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0956087
• LogD (pH = 7.4): -2.4729912
• Log P: -1.3588569
• 摩尔折射率: 89.6689 cm^3
• 极化性: 33.882812 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.08
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4