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

• ChemBase编号: 771917
• 分子式: C28H37N5OS
• 平均质量: 491.69128
• 单一同位素质量: 491.27188183
• SMILES: n1(c(nnc1SCCN1CCOCC1)C1CCN(Cc2cc(ccc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCCN1CCOCC1
• InChI: InChI=1S/C28H37N5OS/c1-23-6-5-9-25(20-23)21-32-12-10-26(11-13-32)27-29-30-28(33(27)22-24-7-3-2-4-8-24)35-19-16-31-14-17-34-18-15-31/h2-9,20,26H,10-19,21-22H2,1H3
• InChIKey: IXJYIODOYIYEPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-benzyl-5-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}morpholine
• IUPAC传统名: 4-{2-[(4-benzyl-5-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)sulfanyl]ethyl}morpholine
• 别名: 4-[2-({4-benzyl-5-[1-(3-methylbenzyl)-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): 0.6462887
• LogD (pH = 7.4): 3.0430686
• Log P: 4.542984
• 摩尔折射率: 148.0881 cm^3
• 极化性: 56.36789 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: 3.56
• LOG S: -4.58
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 9