2-[(4-{5-[(cyclohexylmethyl)sulfanyl]-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-6-methylpyridine

• ChemBase编号: 457732
• 分子式: C26H39N5OS
• 平均质量: 469.68576
• 单一同位素质量: 469.28753189
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2nc(ccc2)C)CC1)CC1OCCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)c1nnc(n1CC1CCCO1)SCC1CCCCC1
• InChI: InChI=1S/C26H39N5OS/c1-20-7-5-10-23(27-20)17-30-14-12-22(13-15-30)25-28-29-26(31(25)18-24-11-6-16-32-24)33-19-21-8-3-2-4-9-21/h5,7,10,21-22,24H,2-4,6,8-9,11-19H2,1H3
• InChIKey: LLVYHZPARWLTSC-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]-6-methylpyridine
• IUPAC传统名: 2-[(4-{5-[(cyclohexylmethyl)sulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-6-methylpyridine
• 别名: 2-({4-[5-[(cyclohexylmethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)-6-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2013624
• LogD (pH = 7.4): 3.8368907
• Log P: 4.1888947
• 摩尔折射率: 137.0988 cm^3
• 极化性: 52.813526 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: 3.42
• LOG S: -6.61
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8