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

• ChemBase编号: 476945
• 分子式: C27H35N5S
• 平均质量: 461.6653
• 单一同位素质量: 461.26131715
• SMILES: n1(c(nnc1SCc1cnccc1)C1CCN(CC2CCCCC2)CC1)Cc1ccccc1
• Canonical SMILES: C1CCC(CC1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCc1cccnc1
• InChI: InChI=1S/C27H35N5S/c1-3-8-22(9-4-1)19-31-16-13-25(14-17-31)26-29-30-27(33-21-24-12-7-15-28-18-24)32(26)20-23-10-5-2-6-11-23/h2,5-7,10-12,15,18,22,25H,1,3-4,8-9,13-14,16-17,19-21H2
• InChIKey: CZELEMYYNNXOLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7796369
• LogD (pH = 7.4): 2.9931796
• Log P: 5.281937
• 摩尔折射率: 139.3874 cm^3
• 极化性: 53.33337 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -6.57
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8