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

• ChemBase编号: 708143
• 分子式: C21H26N6OS
• 平均质量: 410.53574
• 单一同位素质量: 410.18888048
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3cn(nc3)CC)CC2)ccc1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H26N6OS/c1-3-27-14-16(12-22-27)13-26-9-7-17(8-10-26)20(28)23-19-6-4-5-18(11-19)21-25-24-15(2)29-21/h4-6,11-12,14,17H,3,7-10,13H2,1-2H3,(H,23,28)
• InChIKey: YXPSASLCGKFMHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.732845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37784255
• LogD (pH = 7.4): 1.3904315
• Log P: 2.129604
• 摩尔折射率: 139.7854 cm^3
• 极化性: 44.167065 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.25
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5