4-(1H-imidazol-1-yl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 845004
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2cc3c(cc2C)OCCO3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cc2OCCOc2cc1C)n1cncc1
• InChI: InChI=1S/C19H23N3O4/c1-14-10-16-17(26-9-8-25-16)11-15(14)12-21-5-2-19(3-6-21,18(23)24)22-7-4-20-13-22/h4,7,10-11,13H,2-3,5-6,8-9,12H2,1H3,(H,23,24)
• InChIKey: OMCMBMABMMKFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0675952
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5252101
• LogD (pH = 7.4): -0.95548695
• Log P: -0.9793597
• 摩尔折射率: 96.0962 cm^3
• 极化性: 37.034077 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.29
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4