1-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 777583
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: n1(c(nnc1CO)CC1CCN(C(=O)CCN2OCCCC2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C17H29N5O3/c1-20-15(18-19-16(20)13-23)12-14-4-8-21(9-5-14)17(24)6-10-22-7-2-3-11-25-22/h14,23H,2-13H2,1H3
• InChIKey: MQVCGKKXRVPQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-(4-{[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: [4-methyl-5-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}methyl)-4H-1,2,4-triazol-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4045486
• LogD (pH = 7.4): -1.4036348
• Log P: -1.403623
• 摩尔折射率: 95.9035 cm^3
• 极化性: 36.36911 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: -1.27
• LOG S: -1.99
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6