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

• ChemBase编号: 509491
• 分子式: C22H29NO2S
• 平均质量: 371.53616
• 单一同位素质量: 371.19190017
• SMILES: N1(CC(Cc2cc(OC)ccc2)(CO)CCC1)Cc1ccc(SC)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)SC)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H29NO2S/c1-25-20-6-3-5-19(13-20)14-22(17-24)11-4-12-23(16-22)15-18-7-9-21(26-2)10-8-18/h3,5-10,13,24H,4,11-12,14-17H2,1-2H3
• InChIKey: ALKPTTWHEKGGHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3618566
• LogD (pH = 7.4): 3.1041327
• Log P: 4.2761297
• 摩尔折射率: 111.3052 cm^3
• 极化性: 43.41765 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: 4.12
• LOG S: -3.65
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5