N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 775609
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3nc(ccc3)C)CC2)ccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H25N5OS/c1-15-5-3-8-20(23-15)14-27-11-9-17(10-12-27)21(28)24-19-7-4-6-18(13-19)22-26-25-16(2)29-22/h3-8,13,17H,9-12,14H2,1-2H3,(H,24,28)
• InChIKey: CJWRWTPSOIEBRU-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-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-[(6-methyl-2-pyridinyl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26314232
• LogD (pH = 7.4): 1.933676
• Log P: 2.3401058
• 摩尔折射率: 128.0458 cm^3
• 极化性: 44.619343 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.32
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5