4-(2-methyl-1H-imidazol-1-yl)-1-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase编号: 601309
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(CC1)CCCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CCCc1ccccc1)n1ccnc1C
• InChI: InChI=1S/C19H25N3O2/c1-16-20-11-15-22(16)19(18(23)24)9-13-21(14-10-19)12-5-8-17-6-3-2-4-7-17/h2-4,6-7,11,15H,5,8-10,12-14H2,1H3,(H,23,24)
• InChIKey: SKUYDWOCAZKRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-(3-phenylpropyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-(3-phenylpropyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4799635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2583809
• LogD (pH = 7.4): -0.40620887
• Log P: -0.3286251
• 摩尔折射率: 93.8943 cm^3
• 极化性: 36.30408 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.95
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6