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

• ChemBase编号: 444900
• 分子式: C26H33N5OS
• 平均质量: 463.63812
• 单一同位素质量: 463.2405817
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2nc(ccc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C26H33N5OS/c1-20-7-5-10-23(27-20)18-30-14-12-22(13-15-30)25-28-29-26(33-19-24-11-6-16-32-24)31(25)17-21-8-3-2-4-9-21/h2-5,7-10,22,24H,6,11-19H2,1H3
• InChIKey: HTCUHAJJFSLVCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-6-methylpyridine
• IUPAC传统名: 2-[(4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-6-methylpyridine
• 别名: 2-[(4-{4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-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): 1.6574014
• LogD (pH = 7.4): 3.2921848
• Log P: 3.6431773
• 摩尔折射率: 136.1204 cm^3
• 极化性: 52.090225 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: 2.31
• LOG S: -5.71
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8