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

• ChemBase编号: 682632
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: n1(c(nnc1SCCc1ccccc1)C1CCN(Cc2c(O)cccc2)CC1)CC1OCCC1
• Canonical SMILES: Oc1ccccc1CN1CCC(CC1)c1nnc(n1CC1CCCO1)SCCc1ccccc1
• InChI: InChI=1S/C27H34N4O2S/c32-25-11-5-4-9-23(25)19-30-15-12-22(13-16-30)26-28-29-27(31(26)20-24-10-6-17-33-24)34-18-14-21-7-2-1-3-8-21/h1-5,7-9,11,22,24,32H,6,10,12-20H2
• InChIKey: MWILSOJBUOMURR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.279314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5373286
• LogD (pH = 7.4): 3.0329068
• Log P: 3.8164554
• 摩尔折射率: 140.7899 cm^3
• 极化性: 53.591236 Å^3
• 极化表面积: 63.41 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: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.88
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 9