2-methoxy-6-{[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: 732139
• 分子式: C23H35N5O2S
• 平均质量: 445.6213
• 单一同位素质量: 445.25114639
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2c(c(OC)ccc2)O)CC1)C
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)c1nnc(n1C)SCCN1CCCCC1
• InChI: InChI=1S/C23H35N5O2S/c1-26-22(24-25-23(26)31-16-15-27-11-4-3-5-12-27)18-9-13-28(14-10-18)17-19-7-6-8-20(30-2)21(19)29/h6-8,18,29H,3-5,9-17H2,1-2H3
• InChIKey: VQKDSKRVZCUUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{[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-methoxy-6-{[4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenol
• 别名: 2-methoxy-6-{[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

• Acid pKa: 8.747181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0022254
• LogD (pH = 7.4): 0.38977233
• Log P: 2.2762375
• 摩尔折射率: 129.9459 cm^3
• 极化性: 49.266865 Å^3
• 极化表面积: 66.65 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: 1.9
• LOG S: -4.25
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7