1-{2-hydroxy-3-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}piperidin-4-ol

• ChemBase编号: 678444
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: N1(CC(COc2cc(CN3CCSCC3)ccc2)O)CCC(CC1)O
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CN1CCSCC1
• InChI: InChI=1S/C19H30N2O3S/c22-17-4-6-20(7-5-17)14-18(23)15-24-19-3-1-2-16(12-19)13-21-8-10-25-11-9-21/h1-3,12,17-18,22-23H,4-11,13-15H2
• InChIKey: OIVCQYBXSFOCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[3-(4-thiomorpholinylmethyl)phenoxy]propyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.0459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.164566
• LogD (pH = 7.4): -0.66160077
• Log P: 0.82449925
• 摩尔折射率: 104.1299 cm^3
• 极化性: 40.83702 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -1.76
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7