4-(naphthalen-2-yloxy)-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 528495
• 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(Cc2cscc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cscc1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H21NO3S/c23-20(24)21(8-10-22(11-9-21)14-16-7-12-26-15-16)25-19-6-5-17-3-1-2-4-18(17)13-19/h1-7,12-13,15H,8-11,14H2,(H,23,24)
• InChIKey: VMASCDUPPNHUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-yloxy)-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(naphthalen-2-yloxy)-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(2-naphthyloxy)-1-(3-thienylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• 摩尔折射率: 102.2653 cm^3
• 极化性: 40.945244 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
• Acid pKa: 3.9558787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3149376
• LogD (pH = 7.4): 1.2900847
• Log P: 1.3208582

Provided by Chembridge

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -7.64