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

• ChemBase编号: 764993
• 分子式: C26H33N5OS
• 平均质量: 463.63812
• 单一同位素质量: 463.2405817
• SMILES: n1(c(nnc1SCCc1ccccc1)C1CCN(Cc2cnccc2)CC1)CC1OCCC1
• Canonical SMILES: c1ccc(cc1)CCSc1nnc(n1CC1CCCO1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C26H33N5OS/c1-2-6-21(7-3-1)12-17-33-26-29-28-25(31(26)20-24-9-5-16-32-24)23-10-14-30(15-11-23)19-22-8-4-13-27-18-22/h1-4,6-8,13,18,23-24H,5,9-12,14-17,19-20H2
• InChIKey: CCHHRYAGEKEHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({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: 3-({4-[4-(oxolan-2-ylmethyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-({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): 1.2826062
• LogD (pH = 7.4): 3.0564122
• Log P: 3.874904
• 摩尔折射率: 136.6521 cm^3
• 极化性: 52.08916 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: 2.36
• LOG S: -5.91
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9