1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase编号: 323236
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(nc[nH]1)C)CN1CCC(C(=O)O)(CC1)CCCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H27N3O2/c1-16-18(22-15-21-16)14-23-12-10-20(11-13-23,19(24)25)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,15H,5,8-14H2,1H3,(H,21,22)(H,24,25)
• InChIKey: QMONPDKBMHWEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0792947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.005635979
• LogD (pH = 7.4): 0.28191477
• Log P: 0.28798905
• 摩尔折射率: 98.8054 cm^3
• 极化性: 38.14652 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -6.21
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7