[3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 616869
• 分子式: C15H25NOS
• 平均质量: 267.4301
• 单一同位素质量: 267.16568543
• SMILES: N1(CC(CC(C)C)(CO)CCC1)Cc1sccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccs1)CC(C)C
• InChI: InChI=1S/C15H25NOS/c1-13(2)9-15(12-17)6-4-7-16(11-15)10-14-5-3-8-18-14/h3,5,8,13,17H,4,6-7,9-12H2,1-2H3
• InChIKey: MBDWENRCFBGIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methanol
• 别名: [3-isobutyl-1-(2-thienylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070809
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.057368897
• LogD (pH = 7.4): 1.5881147
• Log P: 3.3162491
• 摩尔折射率: 78.0276 cm^3
• 极化性: 30.650824 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -2.98
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5