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

• ChemBase编号: 636852
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(C2CCN(C(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C23H28N2O4/c1-17(26)24-12-8-20(9-13-24)25-14-10-23(11-15-25,22(27)28)29-21-7-6-18-4-2-3-5-19(18)16-21/h2-7,16,20H,8-15H2,1H3,(H,27,28)
• InChIKey: MFKMWZJTSWLSKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.56692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9422677
• LogD (pH = 7.4): -0.9458004
• Log P: -0.9396288
• 摩尔折射率: 110.2692 cm^3
• 极化性: 44.231167 Å^3
• 极化表面积: 70.08 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: 3.21
• LOG S: -4.83
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4