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

• ChemBase编号: 393907
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1)C
• InChI: InChI=1S/C23H29N5OS/c1-3-9-28-14-20(17(2)26-28)13-27-10-7-18(8-11-27)23(29)25-21-6-4-5-19(12-21)22-15-30-16-24-22/h4-6,12,14-16,18H,3,7-11,13H2,1-2H3,(H,25,29)
• InChIKey: YEZYZGUMBYVXPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8747534
• LogD (pH = 7.4): 2.6484892
• Log P: 3.5524843
• 摩尔折射率: 134.0 cm^3
• 极化性: 47.540062 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.6
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5