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

• ChemBase编号: 745159
• 分子式: C25H35F2N5S
• 平均质量: 475.6407064
• 单一同位素质量: 475.25812359
• SMILES: n1(c(nnc1SCCN1CCCCCC1)C1CCN(Cc2c(cc(cc2)F)F)CC1)CC=C
• Canonical SMILES: C=CCn1c(SCCN2CCCCCC2)nnc1C1CCN(CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C25H35F2N5S/c1-2-11-32-24(28-29-25(32)33-17-16-30-12-5-3-4-6-13-30)20-9-14-31(15-10-20)19-21-7-8-22(26)18-23(21)27/h2,7-8,18,20H,1,3-6,9-17,19H2
• InChIKey: DIKUPOILDLLFOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.090559036
• LogD (pH = 7.4): 3.1291509
• Log P: 4.8351784
• 摩尔折射率: 135.6983 cm^3
• 极化性: 50.8181 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 4.34
• LOG S: -5.61
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 9