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

• ChemBase编号: 553894
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(C2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C23H30N2O3/c1-2-24-13-9-20(10-14-24)25-15-11-23(12-16-25,22(26)27)28-21-8-7-18-5-3-4-6-19(18)17-21/h3-8,17,20H,2,9-16H2,1H3,(H,26,27)
• InChIKey: WJHNFQZCYCECJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4479318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6201419
• LogD (pH = 7.4): -0.06807365
• Log P: 0.13128982
• 摩尔折射率: 110.7466 cm^3
• 极化性: 44.571136 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 4.33
• LOG S: -7.76
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5