3-(2-hydroxypropan-2-yl)-N-{5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}piperidine-1-carboxamide

• ChemBase编号: 375944
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(sc(nn1)Cc1ccc(cc1)C)NC(=O)N1CC(C(O)(C)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)Cc1nnc(s1)NC(=O)N1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-13-6-8-14(9-7-13)11-16-21-22-17(26-16)20-18(24)23-10-4-5-15(12-23)19(2,3)25/h6-9,15,25H,4-5,10-12H2,1-3H3,(H,20,22,24)
• InChIKey: ZYHXOAPJIUSOHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxypropan-2-yl)-N-{5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}piperidine-1-carboxamide
• IUPAC传统名: 3-(2-hydroxypropan-2-yl)-N-{5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}piperidine-1-carboxamide
• 别名: 3-(1-hydroxy-1-methylethyl)-N-[5-(4-methylbenzyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.284526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7722461
• LogD (pH = 7.4): 2.7717156
• Log P: 2.7722535
• 摩尔折射率: 105.8999 cm^3
• 极化性: 39.194176 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.41
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4