{3-[(2-methylphenyl)methyl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl}methanol

• ChemBase编号: 764149
• 分子式: C22H29NOS
• 平均质量: 355.53676
• 单一同位素质量: 355.19698555
• SMILES: N1(CC(Cc2c(C)cccc2)(CO)CCC1)Cc1ccc(SC)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)SC)Cc1ccccc1C
• InChI: InChI=1S/C22H29NOS/c1-18-6-3-4-7-20(18)14-22(17-24)12-5-13-23(16-22)15-19-8-10-21(25-2)11-9-19/h3-4,6-11,24H,5,12-17H2,1-2H3
• InChIKey: CRLTYSFVFXESTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-methylphenyl)methyl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-methylphenyl)methyl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl}methanol
• 别名: {3-(2-methylbenzyl)-1-[4-(methylthio)benzyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060423
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.981616
• LogD (pH = 7.4): 3.7091212
• Log P: 4.947222
• 摩尔折射率: 109.8832 cm^3
• 极化性: 42.694065 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.65
• LOG S: -3.52
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5