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

• ChemBase编号: 664340
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: n1(c(nnc1SCc1ccncc1)C1CCN(Cc2c(OCC=C)cccc2)CC1)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)c1nnc(n1C)SCc1ccncc1
• InChI: InChI=1S/C24H29N5OS/c1-3-16-30-22-7-5-4-6-21(22)17-29-14-10-20(11-15-29)23-26-27-24(28(23)2)31-18-19-8-12-25-13-9-19/h3-9,12-13,20H,1,10-11,14-18H2,2H3
• InChIKey: VCBJWEKZCLIGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[4-methyl-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)pyridine
• IUPAC传统名: 4-({[4-methyl-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl}methyl)pyridine
• 别名: 4-{[(5-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95263296
• LogD (pH = 7.4): 2.8365583
• Log P: 3.7412324
• 摩尔折射率: 129.2683 cm^3
• 极化性: 48.95324 Å^3
• 极化表面积: 56.07 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: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -5.31
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9