1-(4-benzylpiperidin-1-yl)-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 615748
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C25H34N4O2/c1-19-17-23(27-26-19)25(31)29-15-9-20(10-16-29)7-8-24(30)28-13-11-22(12-14-28)18-21-5-3-2-4-6-21/h2-6,17,20,22H,7-16,18H2,1H3,(H,26,27)
• InChIKey: SUJUVGDBQHQOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperidin-1-yl)-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperidin-1-yl)-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 4-benzyl-1-(3-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}propanoyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.905383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2232745
• LogD (pH = 7.4): 3.2231498
• Log P: 3.223282
• 摩尔折射率: 123.9551 cm^3
• 极化性: 46.792946 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.94
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6