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

• ChemBase编号: 477440
• 分子式: C27H35N5OS
• 平均质量: 477.6647
• 单一同位素质量: 477.25623177
• SMILES: n1(c(nnc1SCCc1ccccc1)C1CCN(Cc2nc(ccc2)C)CC1)CC1OCCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)c1nnc(n1CC1CCCO1)SCCc1ccccc1
• InChI: InChI=1S/C27H35N5OS/c1-21-7-5-10-24(28-21)19-31-15-12-23(13-16-31)26-29-30-27(32(26)20-25-11-6-17-33-25)34-18-14-22-8-3-2-4-9-22/h2-5,7-10,23,25H,6,11-20H2,1H3
• InChIKey: JSJJZQZWNSPKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({4-[4-(oxolan-2-ylmethyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-methyl-6-({4-[4-(oxolan-2-ylmethyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 2-methyl-6-({4-[5-[(2-phenylethyl)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): 2.1002264
• LogD (pH = 7.4): 3.7357492
• Log P: 4.087746
• 摩尔折射率: 140.7214 cm^3
• 极化性: 53.85599 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.86
• LOG S: -6.75
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9