1-(1-methylpiperidin-4-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 710384
• 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(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C22H28N2O3/c1-23-12-8-19(9-13-23)24-14-10-22(11-15-24,21(25)26)27-20-7-6-17-4-2-3-5-18(17)16-20/h2-7,16,19H,8-15H2,1H3,(H,25,26)
• InChIKey: POZOROAFDBIOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1'-methyl-4-(2-naphthyloxy)-1,4'-bipiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4440088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7946887
• LogD (pH = 7.4): -0.3503438
• Log P: -0.22486916
• 摩尔折射率: 105.998 cm^3
• 极化性: 42.726055 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -7.2
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4