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

• ChemBase编号: 728078
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(nnc(s1)C)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nnc(s1)C)Cc1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-13-18-19-17(22-13)12-20-9-5-8-15(11-20)16(21)10-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3
• InChIKey: YEQFFVWOUBVSIV-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]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.401788
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3126522
• LogD (pH = 7.4): 2.235872
• Log P: 2.2789032
• 摩尔折射率: 90.2005 cm^3
• 极化性: 34.196438 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.26
• LOG S: -2.42
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5