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

• ChemBase编号: 489198
• 分子式: C26H30ClN5OS
• 平均质量: 496.0673
• 单一同位素质量: 495.18595929
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1ccc(cc1)NC(=O)C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C26H30ClN5OS/c1-3-13-32-25(29-30-26(32)34-18-21-5-4-6-23(27)16-21)22-11-14-31(15-12-22)17-20-7-9-24(10-8-20)28-19(2)33/h3-10,16,22H,1,11-15,17-18H2,2H3,(H,28,33)
• InChIKey: XGILMXAVCWUJGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0624142
• LogD (pH = 7.4): 3.8092716
• Log P: 4.958331
• 摩尔折射率: 144.6298 cm^3
• 极化性: 54.15026 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -7.61
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9