1-cyclopropanecarbonyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxamide

• ChemBase编号: 519274
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)C2CC2)C(C(=O)N(Cc2nc(sc2)c2ccccc2)C)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1CC1)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H25N3O2S/c1-23(13-17-14-27-19(22-17)15-7-3-2-4-8-15)21(26)18-9-5-6-12-24(18)20(25)16-10-11-16/h2-4,7-8,14,16,18H,5-6,9-13H2,1H3
• InChIKey: QMWPGMZLJKRUGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8669753
• LogD (pH = 7.4): 2.8670819
• Log P: 2.8670833
• 摩尔折射率: 115.6464 cm^3
• 极化性: 41.435383 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.17
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5