4-{2-[(4-benzyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}morpholine

• ChemBase编号: 850493
• 分子式: C27H36N6OS
• 平均质量: 492.67934
• 单一同位素质量: 492.2671308
• SMILES: n1(c(nnc1SCCN1CCOCC1)C1CCN(Cc2nc(ccc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCCN1CCOCC1
• InChI: InChI=1S/C27H36N6OS/c1-22-6-5-9-25(28-22)21-32-12-10-24(11-13-32)26-29-30-27(33(26)20-23-7-3-2-4-8-23)35-19-16-31-14-17-34-18-15-31/h2-9,24H,10-21H2,1H3
• InChIKey: ZNXMICRVXSYPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-benzyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}morpholine
• IUPAC传统名: 4-{2-[(4-benzyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)sulfanyl]ethyl}morpholine
• 别名: 4-{2-[(4-benzyl-5-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-4H-1,2,4-triazol-3-yl)thio]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.26793426
• LogD (pH = 7.4): 2.6474907
• Log P: 3.0247324
• 摩尔折射率: 144.9593 cm^3
• 极化性: 55.459057 Å^3
• 极化表面积: 59.31 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: 7
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.9
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 9