4-(3-methylphenoxy)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 363588
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1)N1CCCC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-14-5-4-6-15(13-14)24-18(16(21)22)7-11-20(12-8-18)17(23)19-9-2-3-10-19/h4-6,13H,2-3,7-12H2,1H3,(H,21,22)
• InChIKey: LWSWSSNCTDNBFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-methylphenoxy)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-methylphenoxy)-1-(pyrrolidin-1-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.911504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21381277
• LogD (pH = 7.4): -1.3991839
• Log P: 1.8084309
• 摩尔折射率: 89.4202 cm^3
• 极化性: 34.460114 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: 2.74
• LOG S: -3.96
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3