1-(oxolan-3-ylmethyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 414035
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: C1(C(=O)O)(Oc2ccccc2)CCN(CC2COCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1COCC1)Oc1ccccc1
• InChI: InChI=1S/C17H23NO4/c19-16(20)17(22-15-4-2-1-3-5-15)7-9-18(10-8-17)12-14-6-11-21-13-14/h1-5,14H,6-13H2,(H,19,20)
• InChIKey: QUUSRPQZPDOLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-3-ylmethyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(oxolan-3-ylmethyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 4-phenoxy-1-(tetrahydrofuran-3-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4028087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1661917
• LogD (pH = 7.4): -1.1660459
• Log P: -1.1643065
• 摩尔折射率: 82.6904 cm^3
• 极化性: 32.545666 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 1.98
• LOG S: -5.19
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5