4-(2-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-2-yl}ethyl)phenol

• ChemBase编号: 626233
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(nnc(s1)C)CN1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1nnc(s1)C
• InChI: InChI=1S/C17H23N3OS/c1-13-18-19-17(22-13)12-20-11-3-2-4-15(20)8-5-14-6-9-16(21)10-7-14/h6-7,9-10,15,21H,2-5,8,11-12H2,1H3
• InChIKey: CYEOTCANPYUPGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-2-yl}ethyl)phenol
• IUPAC传统名: 4-(2-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-2-yl}ethyl)phenol
• 别名: 4-(2-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 10.3015175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74871945
• LogD (pH = 7.4): 2.459353
• Log P: 2.9501908
• 摩尔折射率: 91.4613 cm^3
• 极化性: 34.651604 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -2.53
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5