3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol

• ChemBase编号: 554348
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: c1(sc(nn1)CCC)N1CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: CCCc1nnc(s1)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C17H30N4O2S/c1-4-5-14-18-19-15(24-14)21-7-6-17(22,16(2,3)12-21)13-20-8-10-23-11-9-20/h22H,4-13H2,1-3H3
• InChIKey: VSHIMRJXXDJPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
• 别名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5325499
• LogD (pH = 7.4): 1.2147052
• Log P: 1.8224025
• 摩尔折射率: 98.4265 cm^3
• 极化性: 37.329086 Å^3
• 极化表面积: 61.72 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: 1.58
• LOG S: -2.13
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5