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

• ChemBase编号: 570505
• 分子式: C24H27ClN4OS
• 平均质量: 455.01538
• 单一同位素质量: 454.15941018
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2ccc(cc2)O)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1ccc(cc1)O)SCc1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN4OS/c1-2-12-29-23(26-27-24(29)31-17-19-4-3-5-21(25)15-19)20-10-13-28(14-11-20)16-18-6-8-22(30)9-7-18/h2-9,15,20,30H,1,10-14,16-17H2
• InChIKey: LGVOIDLJJLJADX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5297785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5954833
• LogD (pH = 7.4): 4.352745
• Log P: 5.1922145
• 摩尔折射率: 131.7477 cm^3
• 极化性: 49.875465 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.9
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8