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

• ChemBase编号: 594758
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: n1(c(nnc1SCCOC)C1CCN(Cc2nc3c(OC)cccc3cc2)CC1)C
• Canonical SMILES: COCCSc1nnc(n1C)C1CCN(CC1)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C22H29N5O2S/c1-26-21(24-25-22(26)30-14-13-28-2)17-9-11-27(12-10-17)15-18-8-7-16-5-4-6-19(29-3)20(16)23-18/h4-8,17H,9-15H2,1-3H3
• InChIKey: ANQRDJZYZUNRAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-[(4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]quinoline
• IUPAC传统名: 8-methoxy-2-[(4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]quinoline
• 别名: 8-methoxy-2-[(4-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5156271
• LogD (pH = 7.4): 2.1662927
• Log P: 2.5394254
• 摩尔折射率: 122.2465 cm^3
• 极化性: 47.80841 Å^3
• 极化表面积: 65.3 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: 0
• Log P: 1.28
• LOG S: -4.32
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6