1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyethyl)piperidine-4-carboxylic acid

• ChemBase编号: 475143
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: n1c([nH]cc1)CN1CCC(C(=O)O)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ncc[nH]1)C(=O)O
• InChI: InChI=1S/C13H21N3O3/c1-19-9-4-13(12(17)18)2-7-16(8-3-13)10-11-14-5-6-15-11/h5-6H,2-4,7-10H2,1H3,(H,14,15)(H,17,18)
• InChIKey: BWMNAFLBJNDONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyethyl)piperidine-4-carboxylic acid
• 别名: 1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5819905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1329033
• LogD (pH = 7.4): -2.3957326
• Log P: -2.1391053
• 摩尔折射率: 71.0463 cm^3
• 极化性: 27.595854 Å^3
• 极化表面积: 78.45 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: 2
• Log P: -0.14
• LOG S: -3.1
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6