{3-[(2-methylphenyl)methyl]-1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methanol

• ChemBase编号: 664408
• 分子式: C18H29NOS
• 平均质量: 307.49396
• 单一同位素质量: 307.19698555
• SMILES: C1(Cc2c(C)cccc2)(CN(CCCSC)CCC1)CO
• Canonical SMILES: CSCCCN1CCCC(C1)(CO)Cc1ccccc1C
• InChI: InChI=1S/C18H29NOS/c1-16-7-3-4-8-17(16)13-18(15-20)9-5-10-19(14-18)11-6-12-21-2/h3-4,7-8,20H,5-6,9-15H2,1-2H3
• InChIKey: LDLFODBIABLJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-methylphenyl)methyl]-1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-methylphenyl)methyl]-1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methanol
• 别名: {3-(2-methylbenzyl)-1-[3-(methylthio)propyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060441
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.24994372
• LogD (pH = 7.4): 1.6208915
• Log P: 3.6027684
• 摩尔折射率: 94.349 cm^3
• 极化性: 36.77817 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.14
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6