3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 364819
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: C1(C(CN(Cc2ncsc2)CC1)(C)C)(CN1CCOCC1)O
• Canonical SMILES: OC1(CCN(CC1(C)C)Cc1cscn1)CN1CCOCC1
• InChI: InChI=1S/C16H27N3O2S/c1-15(2)11-19(9-14-10-22-13-17-14)4-3-16(15,20)12-18-5-7-21-8-6-18/h10,13,20H,3-9,11-12H2,1-2H3
• InChIKey: FUZZKTRAQZSMEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0136917
• LogD (pH = 7.4): -0.14669327
• Log P: 0.6685548
• 摩尔折射率: 88.7537 cm^3
• 极化性: 34.959404 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -0.73
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4