1-(dimethylcarbamoyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 743910
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1)N(C)C
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C16H22N2O4/c1-12-5-4-6-13(11-12)22-16(14(19)20)7-9-18(10-8-16)15(21)17(2)3/h4-6,11H,7-10H2,1-3H3,(H,19,20)
• InChIKey: VBHHGAHQFISFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylcarbamoyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(dimethylcarbamoyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(dimethylamino)carbonyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9115057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19197798
• LogD (pH = 7.4): -1.8049777
• Log P: 1.4026334
• 摩尔折射率: 81.8792 cm^3
• 极化性: 31.510807 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.41
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3