1-(1H-imidazol-4-ylmethyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 432679
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: C1(C(=O)O)(Oc2ccccc2)CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1c[nH]cn1)Oc1ccccc1
• InChI: InChI=1S/C16H19N3O3/c20-15(21)16(22-14-4-2-1-3-5-14)6-8-19(9-7-16)11-13-10-17-12-18-13/h1-5,10,12H,6-9,11H2,(H,17,18)(H,20,21)
• InChIKey: MCTGNGGVCLFJLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.129603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.99710417
• LogD (pH = 7.4): -1.2865314
• Log P: -1.0005274
• 摩尔折射率: 81.1419 cm^3
• 极化性: 31.624714 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -4.35
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5