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

• ChemBase编号: 687863
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3sc(cc3)C)CC2)cc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H28N4OS/c1-16-14-17(2)27(25-16)21-7-5-20(6-8-21)24-23(28)19-10-12-26(13-11-19)15-22-9-4-18(3)29-22/h4-9,14,19H,10-13,15H2,1-3H3,(H,24,28)
• InChIKey: VPCPKZRYAWEXMT-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-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(5-methyl-2-thienyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1801456
• LogD (pH = 7.4): 2.7601786
• Log P: 4.3975472
• 摩尔折射率: 121.309 cm^3
• 极化性: 45.819336 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.36
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5