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

• ChemBase编号: 503602
• 分子式: C25H39N5OS
• 平均质量: 457.67506
• 单一同位素质量: 457.28753189
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2n(ccc2)C)CC1)CC1OCCC1
• Canonical SMILES: Cn1cccc1CN1CCC(CC1)c1nnc(n1CC1CCCO1)SCC1CCCCC1
• InChI: InChI=1S/C25H39N5OS/c1-28-13-5-9-22(28)17-29-14-11-21(12-15-29)24-26-27-25(30(24)18-23-10-6-16-31-23)32-19-20-7-3-2-4-8-20/h5,9,13,20-21,23H,2-4,6-8,10-12,14-19H2,1H3
• InChIKey: QSNSUCDDCWTKNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6422392
• LogD (pH = 7.4): 3.409291
• Log P: 4.417287
• 摩尔折射率: 134.7194 cm^3
• 极化性: 51.41483 Å^3
• 极化表面积: 48.11 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: 3.49
• LOG S: -6.76
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8