1-(1H-imidazol-4-ylmethyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 830983
• 分子式: C16H21N3S
• 平均质量: 287.42304
• 单一同位素质量: 287.14561869
• SMILES: n1c(c[nH]c1)CN1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H21N3S/c1-13-4-2-3-5-16(13)20-15-6-8-19(9-7-15)11-14-10-17-12-18-14/h2-5,10,12,15H,6-9,11H2,1H3,(H,17,18)
• InChIKey: UOFKXZMDJMDSDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• Acid pKa: 12.908647
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7729096
• LogD (pH = 7.4): 2.2615888
• Log P: 2.6216094
• 摩尔折射率: 86.4528 cm^3
• 极化性: 33.408203 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.5
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4