4-[(4-methyl-5-{[(2S)-2-methylbutyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 515567
• 分子式: C14H26N4S
• 平均质量: 282.44804
• 单一同位素质量: 282.18781785
• SMILES: n1(c(nnc1SC[C@H](CC)C)CC1CCNCC1)C
• Canonical SMILES: CC[C@@H](CSc1nnc(n1C)CC1CCNCC1)C
• InChI: InChI=1S/C14H26N4S/c1-4-11(2)10-19-14-17-16-13(18(14)3)9-12-5-7-15-8-6-12/h11-12,15H,4-10H2,1-3H3/t11-/m0/s1
• InChIKey: ZOLIBNKRLFKGHE-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{[(2S)-2-methylbutyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 4-[(4-methyl-5-{[(2S)-2-methylbutyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 4-[(4-methyl-5-{[(2S)-2-methylbutyl]thio}-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8010929
• LogD (pH = 7.4): -0.3437596
• Log P: 2.4308052
• 摩尔折射率: 84.1997 cm^3
• 极化性: 32.069717 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.03
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6