2-[(4-{5-[(cyclohexylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenol

• ChemBase编号: 347533
• 分子式: C24H34N4OS
• 平均质量: 426.61796
• 单一同位素质量: 426.24533273
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2c(O)cccc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(SCC2CCCCC2)nnc1C1CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C24H34N4OS/c1-2-14-28-23(25-26-24(28)30-18-19-8-4-3-5-9-19)20-12-15-27(16-13-20)17-21-10-6-7-11-22(21)29/h2,6-7,10-11,19-20,29H,1,3-5,8-9,12-18H2
• InChIKey: PXWXHEHXRCMYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{5-[(cyclohexylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 2-[(4-{5-[(cyclohexylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenol
• 别名: 2-[(4-{4-allyl-5-[(cyclohexylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.279213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9514388
• LogD (pH = 7.4): 3.4473732
• Log P: 4.2307415
• 摩尔折射率: 128.0753 cm^3
• 极化性: 48.749493 Å^3
• 极化表面积: 54.18 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: 5
• 质子供体: 1
• Log P: 4.27
• LOG S: -6.45
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8