methyl 1-{2-hydroxy-3-[3-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate

• ChemBase编号: 648601
• 分子式: C20H32N2O4S
• 平均质量: 396.54408
• 单一同位素质量: 396.20827851
• SMILES: C(=O)(C1CCN(CC(COc2cc(CNCCSC)ccc2)O)CC1)OC
• Canonical SMILES: CSCCNCc1cccc(c1)OCC(CN1CCC(CC1)C(=O)OC)O
• InChI: InChI=1S/C20H32N2O4S/c1-25-20(24)17-6-9-22(10-7-17)14-18(23)15-26-19-5-3-4-16(12-19)13-21-8-11-27-2/h3-5,12,17-18,21,23H,6-11,13-15H2,1-2H3
• InChIKey: GHQRMAOMUCOJMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-hydroxy-3-[3-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{2-hydroxy-3-[3-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate
• 别名: methyl 1-{2-hydroxy-3-[3-({[2-(methylthio)ethyl]amino}methyl)phenoxy]propyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.70317
• LogD (pH = 7.4): -0.6473702
• Log P: 1.7736068
• 摩尔折射率: 110.0277 cm^3
• 极化性: 43.554028 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.1
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 10