{4-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 793204
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: s1c(nnc1c1ccccc1)N1CCC(N2CC(COCC2)CO)CC1
• Canonical SMILES: OCC1COCCN(C1)C1CCN(CC1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c24-13-15-12-23(10-11-25-14-15)17-6-8-22(9-7-17)19-21-20-18(26-19)16-4-2-1-3-5-16/h1-5,15,17,24H,6-14H2
• InChIKey: RPQUPQUFUIEKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8725719
• LogD (pH = 7.4): 0.90128905
• Log P: 1.7373456
• 摩尔折射率: 115.768 cm^3
• 极化性: 40.291256 Å^3
• 极化表面积: 61.72 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: 2.4
• LOG S: -2.97
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4