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

• ChemBase编号: 556632
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(CC(C(=O)NCCn2cncc2)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NCCn1cncc1
• InChI: InChI=1S/C23H33N5O/c29-23(25-11-16-27-15-10-24-19-27)21-7-4-12-28(18-21)22-8-13-26(14-9-22)17-20-5-2-1-3-6-20/h1-3,5-6,10,15,19,21-22H,4,7-9,11-14,16-18H2,(H,25,29)
• InChIKey: DPCUMMLXARMNAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.725756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2185297
• LogD (pH = 7.4): -1.5000672
• Log P: 1.4941272
• 摩尔折射率: 116.9391 cm^3
• 极化性: 45.326504 Å^3
• 极化表面积: 53.4 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: 1.5
• LOG S: -3.37
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7