N-benzyl-1-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 695945
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CCC(N2CC(C(=O)NCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1n[nH]c(c1)C)NCc1ccccc1
• InChI: InChI=1S/C23H31N5O2/c1-17-14-21(26-25-17)23(30)27-12-9-20(10-13-27)28-11-5-8-19(16-28)22(29)24-15-18-6-3-2-4-7-18/h2-4,6-7,14,19-20H,5,8-13,15-16H2,1H3,(H,24,29)(H,25,26)
• InChIKey: RFUURQNBCQRYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-benzyl-1'-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.920478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8151873
• LogD (pH = 7.4): -0.49523583
• Log P: 1.3972563
• 摩尔折射率: 118.4054 cm^3
• 极化性: 44.712944 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.42
• LOG S: -4.57
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5