1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 484522
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: N1(C(=O)CCn2cnnc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)CCn1cnnc1
• InChI: InChI=1S/C14H24N4O3/c1-21-8-5-14(10-19)4-2-6-18(9-14)13(20)3-7-17-11-15-16-12-17/h11-12,19H,2-10H2,1H3
• InChIKey: WXGBFNDEDBYCKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: {3-(2-methoxyethyl)-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5632848
• LogD (pH = 7.4): -1.5630125
• Log P: -1.563009
• 摩尔折射率: 80.5926 cm^3
• 极化性: 30.215414 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.21
• LOG S: -1.64
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7