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

• ChemBase编号: 846506
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1(c(nnc1C1CCN(C(=O)CCOC)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: COCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C18H31N5O3/c1-21-16(13-22-8-5-15(24)6-9-22)19-20-18(21)14-3-10-23(11-4-14)17(25)7-12-26-2/h14-15,24H,3-13H2,1-2H3
• InChIKey: BXGSZZHEFKHFDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-methoxypropan-1-one
• IUPAC传统名: 1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-methoxypropan-1-one
• 别名: 1-({5-[1-(3-methoxypropanoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.594594
• LogD (pH = 7.4): -1.6906959
• Log P: -1.6499009
• 摩尔折射率: 101.3107 cm^3
• 极化性: 38.277058 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.37
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6