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

• ChemBase编号: 325728
• 分子式: C23H33N5S
• 平均质量: 411.60662
• 单一同位素质量: 411.24566708
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2cnccc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(SCC2CCCCC2)nnc1C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H33N5S/c1-2-13-28-22(25-26-23(28)29-18-19-7-4-3-5-8-19)21-10-14-27(15-11-21)17-20-9-6-12-24-16-20/h2,6,9,12,16,19,21H,1,3-5,7-8,10-11,13-15,17-18H2
• InChIKey: RCKQTIYKZJGBEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6971948
• LogD (pH = 7.4): 3.4709725
• Log P: 4.288714
• 摩尔折射率: 123.9375 cm^3
• 极化性: 47.248615 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.44
• LOG S: -5.63
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8