1-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 462679
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(n(ccn1)CCOC)CN1CCC(N2CCC(C(=O)O)CC2)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCC(CC1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C18H30N4O3/c1-25-13-12-22-11-6-19-17(22)14-20-7-4-16(5-8-20)21-9-2-15(3-10-21)18(23)24/h6,11,15-16H,2-5,7-10,12-14H2,1H3,(H,23,24)
• InChIKey: FMABLLYTTJOBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxylic acid
• 别名: 1'-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1,4'-bipiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0571823
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1166468
• LogD (pH = 7.4): -2.5994642
• Log P: -2.589833
• 摩尔折射率: 96.6557 cm^3
• 极化性: 37.50063 Å^3
• 极化表面积: 70.83 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: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -4.43
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7