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

• ChemBase编号: 648725
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: n1(c(nnc1SCC1CNCC1)CC1CCNCC1)c1ccccc1
• Canonical SMILES: N1CCC(CC1)Cc1nnc(n1c1ccccc1)SCC1CCNC1
• InChI: InChI=1S/C19H27N5S/c1-2-4-17(5-3-1)24-18(12-15-6-9-20-10-7-15)22-23-19(24)25-14-16-8-11-21-13-16/h1-5,15-16,20-21H,6-14H2
• InChIKey: MXIMEXIEQWQCGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-phenyl-5-[(pyrrolidin-3-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)piperidine
• IUPAC传统名: 4-({4-phenyl-5-[(pyrrolidin-3-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)piperidine
• 别名: 4-({4-phenyl-5-[(pyrrolidin-3-ylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.370347
• LogD (pH = 7.4): -3.7704399
• Log P: 2.101239
• 摩尔折射率: 116.226 cm^3
• 极化性: 41.395912 Å^3
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.21
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 6