1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 363521
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: N1(CC(C(=O)NCc2cn(nc2)CC)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H35N5O/c1-2-29-18-21(16-26-29)15-25-24(30)22-9-6-12-28(19-22)23-10-13-27(14-11-23)17-20-7-4-3-5-8-20/h3-5,7-8,16,18,22-23H,2,6,9-15,17,19H2,1H3,(H,25,30)
• InChIKey: FILXFYYEKCCXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-benzyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0802886
• LogD (pH = 7.4): -0.80137825
• Log P: 2.0963414
• 摩尔折射率: 133.2632 cm^3
• 极化性: 47.079136 Å^3
• 极化表面积: 53.4 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: 2.3
• LOG S: -3.56
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6