2-methoxy-6-[(4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenol

• ChemBase编号: 701756
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: n1(c(nnc1SCCOC)C1CCN(Cc2c(c(OC)ccc2)O)CC1)C
• Canonical SMILES: COCCSc1nnc(n1C)C1CCN(CC1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C19H28N4O3S/c1-22-18(20-21-19(22)27-12-11-25-2)14-7-9-23(10-8-14)13-15-5-4-6-16(26-3)17(15)24/h4-6,14,24H,7-13H2,1-3H3
• InChIKey: NDKOPQTXEMSOQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-[(4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 2-methoxy-6-[(4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenol
• 别名: 2-methoxy-6-[(4-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.562857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1488603
• LogD (pH = 7.4): 0.47489285
• Log P: 1.4474702
• 摩尔折射率: 110.8283 cm^3
• 极化性: 41.808605 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.81
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6