3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(thiophene-2-sulfonyl)piperidin-4-ol

• ChemBase编号: 398402
• 分子式: C16H26N2O4S2
• 平均质量: 374.51864
• 单一同位素质量: 374.13339932
• SMILES: S(=O)(=O)(N1CC(C(CC1)(CN1CCOCC1)O)(C)C)c1sccc1
• Canonical SMILES: OC1(CCN(CC1(C)C)S(=O)(=O)c1cccs1)CN1CCOCC1
• InChI: InChI=1S/C16H26N2O4S2/c1-15(2)12-18(24(20,21)14-4-3-11-23-14)6-5-16(15,19)13-17-7-9-22-10-8-17/h3-4,11,19H,5-10,12-13H2,1-2H3
• InChIKey: UPNPJWPWFXLBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(thiophene-2-sulfonyl)piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(thiophene-2-sulfonyl)piperidin-4-ol
• 别名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(2-thienylsulfonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.924905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7063107
• LogD (pH = 7.4): 0.7778403
• Log P: 0.9867142
• 摩尔折射率: 93.7418 cm^3
• 极化性: 37.835747 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.48
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3