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

• ChemBase编号: 529551
• 分子式: C22H29N5O3S
• 平均质量: 443.56236
• 单一同位素质量: 443.19911081
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)C(N3CCOCC3)C)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C(N1CCOCC1)C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H29N5O3S/c1-15(26-10-12-30-13-11-26)22(29)27-8-6-17(7-9-27)20(28)23-19-5-3-4-18(14-19)21-25-24-16(2)31-21/h3-5,14-15,17H,6-13H2,1-2H3,(H,23,28)
• InChIKey: HEFOMFSUOWHNIW-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-(morpholin-4-yl)propanoyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[2-(morpholin-4-yl)propanoyl]piperidine-4-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[2-(4-morpholinyl)propanoyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43920657
• LogD (pH = 7.4): 1.0705521
• Log P: 1.0891197
• 摩尔折射率: 132.7894 cm^3
• 极化性: 46.412407 Å^3
• 极化表面积: 87.66 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -3.3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5