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

• ChemBase编号: 842957
• 分子式: C21H32N2O4S
• 平均质量: 408.55478
• 单一同位素质量: 408.20827851
• SMILES: C(=O)(C1CCN(CC(COc2cc(CN3CCSCC3)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN1CCSCC1)O
• InChI: InChI=1S/C21H32N2O4S/c1-26-21(25)18-5-7-22(8-6-18)15-19(24)16-27-20-4-2-3-17(13-20)14-23-9-11-28-12-10-23/h2-4,13,18-19,24H,5-12,14-16H2,1H3
• InChIKey: DVRQWYZQGATDCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.92087
• LogD (pH = 7.4): 0.55665755
• Log P: 1.7254443
• 摩尔折射率: 113.5566 cm^3
• 极化性: 44.6695 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.78
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8