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

• ChemBase编号: 602972
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: n1(c(nnc1SCCOC)C1CCN(Cc2c(c(OCC)ccc2)O)CC1)C
• Canonical SMILES: COCCSc1nnc(n1C)C1CCN(CC1)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C20H30N4O3S/c1-4-27-17-7-5-6-16(18(17)25)14-24-10-8-15(9-11-24)19-21-22-20(23(19)2)28-13-12-26-3/h5-7,15,25H,4,8-14H2,1-3H3
• InChIKey: CNOKTUJASQXQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-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-ethoxy-6-[(4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenol
• 别名: 2-ethoxy-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: 8.554579
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.79053164
• LogD (pH = 7.4): 0.8338576
• Log P: 1.7994059
• 摩尔折射率: 115.5769 cm^3
• 极化性: 43.646423 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.81
• LOG S: -4.33
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6