4-(1H-imidazol-2-yl)-1-[4-(piperidin-3-ylmethyl)benzoyl]piperidine

• ChemBase编号: 445178
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CC1CCCNC1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C21H28N4O/c26-21(25-12-7-18(8-13-25)20-23-10-11-24-20)19-5-3-16(4-6-19)14-17-2-1-9-22-15-17/h3-6,10-11,17-18,22H,1-2,7-9,12-15H2,(H,23,24)
• InChIKey: YRWBWQXTNKLFDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-[4-(piperidin-3-ylmethyl)benzoyl]piperidine
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-[4-(piperidin-3-ylmethyl)benzoyl]piperidine
• 别名: 4-(1H-imidazol-2-yl)-1-[4-(3-piperidinylmethyl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.896997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8220481
• LogD (pH = 7.4): -0.53354096
• Log P: 2.1731224
• 摩尔折射率: 104.0665 cm^3
• 极化性: 39.81658 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.65
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4