N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-2-carboxamide

• ChemBase编号: 769129
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(Cc3sc(nc3)C)CCCC2)cc1
• Canonical SMILES: Cc1ncc(s1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H27N5OS/c1-15-12-16(2)27(25-15)19-9-7-18(8-10-19)24-22(28)21-6-4-5-11-26(21)14-20-13-23-17(3)29-20/h7-10,12-13,21H,4-6,11,14H2,1-3H3,(H,24,28)
• InChIKey: OBDJTLBSWIOECW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.382784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8145115
• LogD (pH = 7.4): 3.1032083
• Log P: 3.220297
• 摩尔折射率: 118.386 cm^3
• 极化性: 44.938698 Å^3
• 极化表面积: 63.05 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: 4.39
• LOG S: -5.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5