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

• ChemBase编号: 402553
• 分子式: C26H31ClN4OS
• 平均质量: 483.06854
• 单一同位素质量: 482.19071031
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c(Cl)cccc2)CC1)Cc1ccccc1
• Canonical SMILES: Clc1ccccc1CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C26H31ClN4OS/c27-24-11-5-4-9-22(24)18-30-14-12-21(13-15-30)25-28-29-26(33-19-23-10-6-16-32-23)31(25)17-20-7-2-1-3-8-20/h1-5,7-9,11,21,23H,6,10,12-19H2
• InChIKey: YKMDLLXSNHAFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}-1-[(2-chlorophenyl)methyl]piperidine
• IUPAC传统名: 4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}-1-[(2-chlorophenyl)methyl]piperidine
• 别名: 4-{4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2-chlorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8641896
• LogD (pH = 7.4): 4.6173143
• Log P: 5.2520523
• 摩尔折射率: 139.0128 cm^3
• 极化性: 53.085545 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -6.22
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8