1-(4-benzylpiperidin-1-yl)-3-{1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 481542
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: n1c([nH]cc1C)CN1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C25H36N4O/c1-20-18-26-24(27-20)19-28-13-9-21(10-14-28)7-8-25(30)29-15-11-23(12-16-29)17-22-5-3-2-4-6-22/h2-6,18,21,23H,7-17,19H2,1H3,(H,26,27)
• InChIKey: OGUWCEBDEJZCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperidin-1-yl)-3-{1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(4-benzylpiperidin-1-yl)-3-{1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}propan-1-one
• 别名: 4-benzyl-1-(3-{1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}propanoyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0682995
• LogD (pH = 7.4): 2.686997
• Log P: 3.0631573
• 摩尔折射率: 122.0342 cm^3
• 极化性: 47.33632 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.75
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7