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

• ChemBase编号: 606832
• 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)C2CCN(Cc3sc(nc3)C)CC2)cc1
• Canonical SMILES: Cc1ncc(s1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H27N5OS/c1-15-12-16(2)27(25-15)20-6-4-19(5-7-20)24-22(28)18-8-10-26(11-9-18)14-21-13-23-17(3)29-21/h4-7,12-13,18H,8-11,14H2,1-3H3,(H,24,28)
• InChIKey: KOYQCCHBZCHHPZ-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-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1423113
• LogD (pH = 7.4): 1.9173898
• Log P: 2.753102
• 摩尔折射率: 118.796 cm^3
• 极化性: 44.93881 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: 3.28
• LOG S: -5.7
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5