1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 613472
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(o1)CCC(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C23H27N3O3S/c1-16-4-2-5-17(14-16)15-21-25-24-20(29-21)7-8-22(27)26-11-9-18(10-12-26)23(28)19-6-3-13-30-19/h2-6,13-14,18,23,28H,7-12,15H2,1H3
• InChIKey: XKRFHZHVWZQAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: (1-{3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4896302
• LogD (pH = 7.4): 2.4896302
• Log P: 2.4896305
• 摩尔折射率: 117.852 cm^3
• 极化性: 44.494125 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -5.59
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7