[3-(3-methoxypropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 714777
• 分子式: C16H27NO2S
• 平均质量: 297.45608
• 单一同位素质量: 297.17625011
• SMILES: c1(c(ccs1)C)CN1CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)Cc1sccc1C
• InChI: InChI=1S/C16H27NO2S/c1-14-5-10-20-15(14)11-17-8-3-6-16(12-17,13-18)7-4-9-19-2/h5,10,18H,3-4,6-9,11-13H2,1-2H3
• InChIKey: RTHGQSULGIUOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methoxypropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methoxypropyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]methanol
• 别名: {3-(3-methoxypropyl)-1-[(3-methyl-2-thienyl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.071146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.56602407
• LogD (pH = 7.4): 0.8810315
• Log P: 2.7490993
• 摩尔折射率: 85.2001 cm^3
• 极化性: 33.10015 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -1.99
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7