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

• ChemBase编号: 833933
• 分子式: C25H37N5OS
• 平均质量: 455.65918
• 单一同位素质量: 455.27188183
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2cnccc2)CC1)CC1OCCC1
• Canonical SMILES: C1CCC(CC1)CSc1nnc(n1CC1CCCO1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H37N5OS/c1-2-6-20(7-3-1)19-32-25-28-27-24(30(25)18-23-9-5-15-31-23)22-10-13-29(14-11-22)17-21-8-4-12-26-16-21/h4,8,12,16,20,22-23H,1-3,5-7,9-11,13-15,17-19H2
• InChIKey: CACYGGZPZHIYPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.383743
• LogD (pH = 7.4): 3.1575494
• Log P: 3.976053
• 摩尔折射率: 133.0295 cm^3
• 极化性: 51.04726 Å^3
• 极化表面积: 56.07 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: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -5.77
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8