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

• ChemBase编号: 557847
• 分子式: C23H26ClN5S
• 平均质量: 440.00404
• 单一同位素质量: 439.15974454
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2cnccc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(SCc2cccc(c2)Cl)nnc1C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H26ClN5S/c1-2-11-29-22(26-27-23(29)30-17-18-5-3-7-21(24)14-18)20-8-12-28(13-9-20)16-19-6-4-10-25-15-19/h2-7,10,14-15,20H,1,8-9,11-13,16-17H2
• InChIKey: JDVAIWOFEPGIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(5-{[(3-chlorophenyl)methyl]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-{[(3-chlorophenyl)methyl]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-[(3-chlorobenzyl)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): 1.9124916
• LogD (pH = 7.4): 3.6862295
• Log P: 4.5029483
• 摩尔折射率: 127.6099 cm^3
• 极化性: 48.373013 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: 3.07
• LOG S: -6.11
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8