1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 314495
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(nnc(s1)C)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: Cc1nnc(s1)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-13(21)17(15-6-4-3-5-7-15)8-10-20(11-9-17)12-16-19-18-14(2)22-16/h3-7H,8-12H2,1-2H3
• InChIKey: OIMIUCDQYIGVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.672382
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9006418
• LogD (pH = 7.4): 1.9221466
• Log P: 1.9784743
• 摩尔折射率: 90.2286 cm^3
• 极化性: 34.195473 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.74
• LOG S: -1.98
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4