1-{[1-(methoxymethyl)-1H-imidazol-2-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 381085
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C1(C(=O)O)(CN(Cc2n(ccn2)COC)CCC1)CC=C(C)C
• Canonical SMILES: COCn1ccnc1CN1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C17H27N3O3/c1-14(2)5-7-17(16(21)22)6-4-9-19(12-17)11-15-18-8-10-20(15)13-23-3/h5,8,10H,4,6-7,9,11-13H2,1-3H3,(H,21,22)
• InChIKey: FDWKUSDCFRNJSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(methoxymethyl)-1H-imidazol-2-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{[1-(methoxymethyl)imidazol-2-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-{[1-(methoxymethyl)-1H-imidazol-2-yl]methyl}-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2007046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4762398
• LogD (pH = 7.4): -0.57001716
• Log P: -0.47623494
• 摩尔折射率: 89.5627 cm^3
• 极化性: 34.688606 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 2.67
• LOG S: -5.89
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7