4-{2-[(4-benzyl-5-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}morpholine

• ChemBase编号: 433874
• 分子式: C27H34FN5OS
• 平均质量: 495.6551632
• 单一同位素质量: 495.24680995
• SMILES: n1(c(nnc1SCCN1CCOCC1)C1CCN(Cc2c(F)cccc2)CC1)Cc1ccccc1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCCN1CCOCC1
• InChI: InChI=1S/C27H34FN5OS/c28-25-9-5-4-8-24(25)21-32-12-10-23(11-13-32)26-29-30-27(33(26)20-22-6-2-1-3-7-22)35-19-16-31-14-17-34-18-15-31/h1-9,23H,10-21H2
• InChIKey: AUSCBQDYRKSGAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-benzyl-5-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}morpholine
• IUPAC传统名: 4-{2-[(4-benzyl-5-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)sulfanyl]ethyl}morpholine
• 别名: 4-[2-({4-benzyl-5-[1-(2-fluorobenzyl)-4-piperidinyl]-4H-1,2,4-triazol-3-yl}thio)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.015369
• LogD (pH = 7.4): 3.5128744
• Log P: 4.1722646
• 摩尔折射率: 143.2633 cm^3
• 极化性: 54.238194 Å^3
• 极化表面积: 46.42 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: 3.21
• LOG S: -4.18
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 9