4-(naphthalen-2-yloxy)-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 530788
• 分子式: C21H21NO3S
• 平均质量: 367.46134
• 单一同位素质量: 367.12421454
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(Cc2sccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccs1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H21NO3S/c23-20(24)21(9-11-22(12-10-21)15-19-6-3-13-26-19)25-18-8-7-16-4-1-2-5-17(16)14-18/h1-8,13-14H,9-12,15H2,(H,23,24)
• InChIKey: QVPIKDQVAZMFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-yloxy)-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(naphthalen-2-yloxy)-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(2-naphthyloxy)-1-(2-thienylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.939026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4421128
• LogD (pH = 7.4): 1.4309644
• Log P: 1.4481804
• 摩尔折射率: 102.0494 cm^3
• 极化性: 40.94792 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -7.64
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5