4-[4-(oxolan-2-ylmethyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine

• ChemBase编号: 638173
• 分子式: C25H32N4OS2
• 平均质量: 468.67778
• 单一同位素质量: 468.20175366
• SMILES: n1(c(nnc1SCCc1ccccc1)C1CCN(Cc2sccc2)CC1)CC1OCCC1
• Canonical SMILES: C1COC(C1)Cn1c(SCCc2ccccc2)nnc1C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C25H32N4OS2/c1-2-6-20(7-3-1)12-17-32-25-27-26-24(29(25)18-22-8-4-15-30-22)21-10-13-28(14-11-21)19-23-9-5-16-31-23/h1-3,5-7,9,16,21-22H,4,8,10-15,17-19H2
• InChIKey: MCEAEAMCIUQVIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(oxolan-2-ylmethyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine
• IUPAC传统名: 4-[4-(oxolan-2-ylmethyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine
• 别名: 4-[5-[(2-phenylethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9906213
• LogD (pH = 7.4): 3.7004592
• Log P: 5.005458
• 摩尔折射率: 135.6989 cm^3
• 极化性: 51.636364 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -6.76
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9