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

• ChemBase编号: 537129
• 分子式: C25H37N5OS
• 平均质量: 455.65918
• 单一同位素质量: 455.27188183
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2ncccc2)CC1)CC1OCCC1
• Canonical SMILES: C1CCC(CC1)CSc1nnc(n1CC1CCCO1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H37N5OS/c1-2-7-20(8-3-1)19-32-25-28-27-24(30(25)18-23-10-6-16-31-23)21-11-14-29(15-12-21)17-22-9-4-5-13-26-22/h4-5,9,13,20-21,23H,1-3,6-8,10-12,14-19H2
• InChIKey: RRHRYGZMAPGAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{5-[(cyclohexylmethyl)sulfanyl]-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 2-[(4-{5-[(cyclohexylmethyl)sulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine
• 别名: 2-({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): 2.17582
• LogD (pH = 7.4): 3.7631042
• Log P: 4.0575247
• 摩尔折射率: 132.5073 cm^3
• 极化性: 51.048103 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: -6.11
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8