4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine

• ChemBase编号: 464849
• 分子式: C26H35N5OS2
• 平均质量: 497.719
• 单一同位素质量: 497.22830277
• SMILES: n1(c(nnc1SCCN1CCCC1)C1CCN(Cc2sc(cc2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCN2CCCC2)nnc1C1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C26H35N5OS2/c1-20-8-9-24(34-20)19-30-14-10-21(11-15-30)25-27-28-26(33-17-16-29-12-3-4-13-29)31(25)22-6-5-7-23(18-22)32-2/h5-9,18,21H,3-4,10-17,19H2,1-2H3
• InChIKey: BSKUQPLYKFTUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-(4-(3-methoxyphenyl)-5-{[2-(1-pyrrolidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)-1-[(5-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): -1.1335614
• LogD (pH = 7.4): 2.2069507
• Log P: 4.988417
• 摩尔折射率: 155.4071 cm^3
• 极化性: 55.74552 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: 4.42
• LOG S: -5.73
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8