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

• ChemBase编号: 652032
• 分子式: C21H34N2O4S
• 平均质量: 410.57066
• 单一同位素质量: 410.22392858
• SMILES: C(=O)(C1CCN(CC(COc2ccc(cc2)CNCCCSC)O)CC1)OC
• Canonical SMILES: CSCCCNCc1ccc(cc1)OCC(CN1CCC(CC1)C(=O)OC)O
• InChI: InChI=1S/C21H34N2O4S/c1-26-21(25)18-8-11-23(12-9-18)15-19(24)16-27-20-6-4-17(5-7-20)14-22-10-3-13-28-2/h4-7,18-19,22,24H,3,8-16H2,1-2H3
• InChIKey: UHOQESQNXKBUBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5640206
• LogD (pH = 7.4): -0.8126777
• Log P: 1.9894739
• 摩尔折射率: 114.7391 cm^3
• 极化性: 45.393986 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.48
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 11