4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]-1-[(2E)-2-methylbut-2-en-1-yl]piperidine

• ChemBase编号: 486574
• 分子式: C24H34N4O2S
• 平均质量: 442.61736
• 单一同位素质量: 442.24024735
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(C/C(=C/C)/C)CC1)c1cc(OC)ccc1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)c1nnc(n1c1cccc(c1)OC)SCC1CCCO1)\C
• InChI: InChI=1S/C24H34N4O2S/c1-4-18(2)16-27-12-10-19(11-13-27)23-25-26-24(31-17-22-9-6-14-30-22)28(23)20-7-5-8-21(15-20)29-3/h4-5,7-8,15,19,22H,6,9-14,16-17H2,1-3H3/b18-4+
• InChIKey: DSRLCGCKYZBRQL-JJPRUIFNSA-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-[(2E)-2-methylbut-2-en-1-yl]piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]-1-[(2E)-2-methylbut-2-en-1-yl]piperidine
• 别名: 4-{4-(3-methoxyphenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-[(2E)-2-methyl-2-buten-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.034196
• LogD (pH = 7.4): 2.7391796
• Log P: 4.0605946
• 摩尔折射率: 140.6611 cm^3
• 极化性: 50.192287 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: 3.36
• LOG S: -5.7
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7