3-(methanesulfonylmethyl)-1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidine

• ChemBase编号: 507030
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(CC1CN(Cc2cc(Cn3ncnc3)c(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C18H26N4O3S/c1-25-18-6-5-15(8-17(18)11-22-14-19-13-20-22)9-21-7-3-4-16(10-21)12-26(2,23)24/h5-6,8,13-14,16H,3-4,7,9-12H2,1-2H3
• InChIKey: IHFOYITWQWTYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylmethyl)-1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(methanesulfonylmethyl)-1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidine
• 别名: 1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-[(methylsulfonyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9907706
• LogD (pH = 7.4): 0.29604635
• Log P: 0.41279647
• 摩尔折射率: 114.3862 cm^3
• 极化性: 39.845974 Å^3
• 极化表面积: 77.32 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: -0.04
• LOG S: -0.92
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7