1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 463441
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(C(=O)CCC2CN(Cc3nc[nH]c3)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C23H33N5O/c29-23(28-13-11-26(12-14-28)16-20-5-2-1-3-6-20)9-8-21-7-4-10-27(17-21)18-22-15-24-19-25-22/h1-3,5-6,15,19,21H,4,7-14,16-18H2,(H,24,25)
• InChIKey: KCCVBEGBDCNBSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 1-benzyl-4-{3-[1-(1H-imidazol-4-ylmethyl)-3-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• Acid pKa: 12.908647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7849939
• LogD (pH = 7.4): 1.2074512
• Log P: 1.8738812
• 摩尔折射率: 116.7926 cm^3
• 极化性: 45.324554 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -1.93
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7