1-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 526175
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H31N5O2/c1-25-10-6-20-18(24)15-3-2-7-23(12-15)17-4-8-22(9-5-17)13-16-11-19-14-21-16/h11,14-15,17H,2-10,12-13H2,1H3,(H,19,21)(H,20,24)
• InChIKey: LXKULAABSKWQRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6793847
• LogD (pH = 7.4): -3.1458602
• Log P: -0.49677336
• 摩尔折射率: 98.4747 cm^3
• 极化性: 38.265793 Å^3
• 极化表面积: 73.49 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: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.54
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 7