N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 831948
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(CC2)CCc2ccccc2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)CCc1ccccc1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C23H26N4OS/c1-17-25-26-23(29-17)20-8-5-9-21(16-20)24-22(28)19-11-14-27(15-12-19)13-10-18-6-3-2-4-7-18/h2-9,16,19H,10-15H2,1H3,(H,24,28)
• InChIKey: JLOILAFXTCKQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(2-phenylethyl)piperidine-4-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(2-phenylethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35026413
• LogD (pH = 7.4): 1.8480809
• Log P: 3.6335974
• 摩尔折射率: 130.8884 cm^3
• 极化性: 45.52449 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.86
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6