(3R,4R)-4-(morpholin-4-yl)-1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 493500
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: s1c(ccc1CN1CCCCC1)CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C20H33N3O2S/c24-20-16-22(9-6-19(20)23-10-12-25-13-11-23)15-18-5-4-17(26-18)14-21-7-2-1-3-8-21/h4-5,19-20,24H,1-3,6-16H2/t19-,20-/m1/s1
• InChIKey: DKLZRGVCKFWQCA-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(morpholin-4-yl)-1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(morpholin-4-yl)-1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-morpholinyl)-1-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.16916
• LogD (pH = 7.4): -0.4727988
• Log P: 1.8697373
• 摩尔折射率: 107.5821 cm^3
• 极化性: 42.146835 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -0.51
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5