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

• ChemBase编号: 613902
• 分子式: C27H35N5O2S
• 平均质量: 493.6641
• 单一同位素质量: 493.25114639
• SMILES: n1(c(nnc1SCCN1CCOCC1)C1CCN(Cc2c(O)cccc2)CC1)Cc1ccccc1
• Canonical SMILES: Oc1ccccc1CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCCN1CCOCC1
• InChI: InChI=1S/C27H35N5O2S/c33-25-9-5-4-8-24(25)21-31-12-10-23(11-13-31)26-28-29-27(32(26)20-22-6-2-1-3-7-22)35-19-16-30-14-17-34-18-15-30/h1-9,23,33H,10-21H2
• InChIKey: VANVDMIRTPATGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.282529
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2958194
• LogD (pH = 7.4): 1.9450247
• Log P: 2.7536178
• 摩尔折射率: 145.0278 cm^3
• 极化性: 55.194485 Å^3
• 极化表面积: 66.65 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: 2.4
• LOG S: -4.29
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 9