1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 637531
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(ncc(s1)CN1CCC(Cc2n(cnn2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C20H25N5OS/c1-24-14-22-23-19(24)10-15-6-8-25(9-7-15)13-18-12-21-20(27-18)16-4-3-5-17(11-16)26-2/h3-5,11-12,14-15H,6-10,13H2,1-2H3
• InChIKey: UKPXLKMLJALAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5716841
• LogD (pH = 7.4): 1.1813478
• Log P: 2.2990966
• 摩尔折射率: 120.0377 cm^3
• 极化性: 41.79656 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.86
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6