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

• ChemBase编号: 835259
• 分子式: C22H33N5OS
• 平均质量: 415.59532
• 单一同位素质量: 415.2405817
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2c(O)cccc2)CC1)C
• Canonical SMILES: Cn1c(SCCN2CCCCC2)nnc1C1CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C22H33N5OS/c1-25-21(23-24-22(25)29-16-15-26-11-5-2-6-12-26)18-9-13-27(14-10-18)17-19-7-3-4-8-20(19)28/h3-4,7-8,18,28H,2,5-6,9-17H2,1H3
• InChIKey: WATZRQGODSKLFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.697415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9509842
• LogD (pH = 7.4): 0.31376466
• Log P: 2.0118742
• 摩尔折射率: 123.4827 cm^3
• 极化性: 46.74841 Å^3
• 极化表面积: 57.42 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -4.47
• 极化表面积: 57.42 Å^2