1-(1-benzylpiperidin-4-yl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 538914
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(CC(C(=O)NCCc2nc[nH]c2)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C23H33N5O/c29-23(25-11-8-21-15-24-18-26-21)20-7-4-12-28(17-20)22-9-13-27(14-10-22)16-19-5-2-1-3-6-19/h1-3,5-6,15,18,20,22H,4,7-14,16-17H2,(H,24,26)(H,25,29)
• InChIKey: HYSGLGNLYACVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-benzyl-N-[2-(1H-imidazol-4-yl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.10153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4583464
• LogD (pH = 7.4): -1.4671471
• Log P: 1.511688
• 摩尔折射率: 116.7432 cm^3
• 极化性: 45.32598 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 1.41
• LOG S: -3.29
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 7