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

• ChemBase编号: 847374
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(CC(C(=O)NCc2n(ccn2)C)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NCc1nccn1C
• InChI: InChI=1S/C23H33N5O/c1-26-15-11-24-22(26)16-25-23(29)20-8-5-12-28(18-20)21-9-13-27(14-10-21)17-19-6-3-2-4-7-19/h2-4,6-7,11,15,20-21H,5,8-10,12-14,16-18H2,1H3,(H,25,29)
• InChIKey: CYCLODMRQPUVRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.709884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1585526
• LogD (pH = 7.4): -1.4528813
• Log P: 1.4900459
• 摩尔折射率: 116.7897 cm^3
• 极化性: 45.243244 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.77
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6