1-{[5-(3-chlorophenyl)furan-2-yl]methyl}-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 763675
• 分子式: C24H29ClN4O2S
• 平均质量: 473.03066
• 单一同位素质量: 472.16997487
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2oc(cc2)c2cc(Cl)ccc2)CC1)C
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CN1CCC(CC1)c1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C24H29ClN4O2S/c1-28-23(26-27-24(28)32-16-21-6-3-13-30-21)17-9-11-29(12-10-17)15-20-7-8-22(31-20)18-4-2-5-19(25)14-18/h2,4-5,7-8,14,17,21H,3,6,9-13,15-16H2,1H3
• InChIKey: LREHISQULGNVLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2349389
• LogD (pH = 7.4): 2.9758658
• Log P: 4.1550527
• 摩尔折射率: 131.8048 cm^3
• 极化性: 51.304794 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.73
• LOG S: -7.07
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7