5-chloro-2-methoxy-4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 665214
• 分子式: C21H24ClNO3S
• 平均质量: 405.93816
• 单一同位素质量: 405.11654231
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2ccc(cc2)SC)c(cc1O)Cl
• InChI: InChI=1S/C21H24ClNO3S/c1-26-20-10-16(18(22)11-19(20)24)13-23-9-3-4-15(12-23)21(25)14-5-7-17(27-2)8-6-14/h5-8,10-11,15,24H,3-4,9,12-13H2,1-2H3
• InChIKey: NTXSGOVGEWLNTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methoxy-4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 5-chloro-2-methoxy-4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenol
• 别名: [1-(2-chloro-4-hydroxy-5-methoxybenzyl)-3-piperidinyl][4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 9.170104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1702595
• LogD (pH = 7.4): 4.519116
• Log P: 4.668925
• 摩尔折射率: 112.6535 cm^3
• 极化性: 43.532806 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -4.5
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4