{1-[4-(methylsulfanyl)benzoyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 793572
• 分子式: C22H27NO3S
• 平均质量: 385.51968
• 单一同位素质量: 385.17116473
• SMILES: N1(C(=O)c2ccc(SC)cc2)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)SC)CCOc1ccccc1
• InChI: InChI=1S/C22H27NO3S/c1-27-20-10-8-18(9-11-20)21(25)23-14-5-12-22(16-23,17-24)13-15-26-19-6-3-2-4-7-19/h2-4,6-11,24H,5,12-17H2,1H3
• InChIKey: ACPFJTJQQPUOSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(methylsulfanyl)benzoyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(methylsulfanyl)benzoyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[4-(methylthio)benzoyl]-3-(2-phenoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.06645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5540655
• LogD (pH = 7.4): 3.5540657
• Log P: 3.5540657
• 摩尔折射率: 111.2647 cm^3
• 极化性: 42.938942 Å^3
• 极化表面积: 49.77 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: 2.88
• LOG S: -5.09
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6