2-methyl-4-[4-({4-[(methylsulfanyl)methyl]piperidin-1-yl}methyl)phenyl]butan-2-ol

• ChemBase编号: 341617
• 分子式: C19H31NOS
• 平均质量: 321.52054
• 单一同位素质量: 321.21263562
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H31NOS/c1-19(2,21)11-8-16-4-6-17(7-5-16)14-20-12-9-18(10-13-20)15-22-3/h4-7,18,21H,8-15H2,1-3H3
• InChIKey: REQXIBCHJIOKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({4-[(methylsulfanyl)methyl]piperidin-1-yl}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({4-[(methylsulfanyl)methyl]piperidin-1-yl}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-[4-({4-[(methylthio)methyl]-1-piperidinyl}methyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7921345
• LogD (pH = 7.4): 2.3839967
• Log P: 3.9947133
• 摩尔折射率: 99.0515 cm^3
• 极化性: 38.699287 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: 3.5
• LOG S: -3.53
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7