4-(3-methylphenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 793416
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(CC2COCC2)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)CC1COCC1)C(=O)O
• InChI: InChI=1S/C18H25NO4/c1-14-3-2-4-16(11-14)23-18(17(20)21)6-8-19(9-7-18)12-15-5-10-22-13-15/h2-4,11,15H,5-10,12-13H2,1H3,(H,20,21)
• InChIKey: AIZVUXZHLHYWLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4758608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.653252
• LogD (pH = 7.4): -0.6524886
• Log P: -0.6509793
• 摩尔折射率: 87.7316 cm^3
• 极化性: 34.307472 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: 2.44
• LOG S: -5.68
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5