4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine

• ChemBase编号: 526460
• 分子式: C25H32N4O2S2
• 平均质量: 484.67718
• 单一同位素质量: 484.19666828
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c(ccs2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C25H32N4O2S2/c1-18-10-14-32-23(18)16-28-11-8-19(9-12-28)24-26-27-25(33-17-22-7-4-13-31-22)29(24)20-5-3-6-21(15-20)30-2/h3,5-6,10,14-15,19,22H,4,7-9,11-13,16-17H2,1-2H3
• InChIKey: AKAFUJFZVSYIAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-{4-(3-methoxyphenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-[(3-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5805366
• LogD (pH = 7.4): 3.097561
• Log P: 4.8501244
• 摩尔折射率: 148.0866 cm^3
• 极化性: 53.063488 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 3.95
• LOG S: -6.21
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7