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

• ChemBase编号: 630640
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(CC2CNCCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1CCCNC1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H28N2O3/c25-21(26)22(27-20-8-7-18-5-1-2-6-19(18)14-20)9-12-24(13-10-22)16-17-4-3-11-23-15-17/h1-2,5-8,14,17,23H,3-4,9-13,15-16H2,(H,25,26)
• InChIKey: FJUQAZJLUKTFDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4866834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3304415
• LogD (pH = 7.4): -0.5629665
• Log P: 0.11875712
• 摩尔折射率: 105.4225 cm^3
• 极化性: 42.726055 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.64
• LOG S: -7.07
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5