2-(naphthalen-1-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 859998
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(N2CCN(Cc3cnccc3)CC2)C(=O)O)c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)C(c1cccc2c1cccc2)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H23N3O2/c26-22(27)21(20-9-3-7-18-6-1-2-8-19(18)20)25-13-11-24(12-14-25)16-17-5-4-10-23-15-17/h1-10,15,21H,11-14,16H2,(H,26,27)
• InChIKey: BWJSDEPOTBGFRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-1-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: naphthalen-1-yl[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• 别名: 1-naphthyl[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.9246767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2143799
• LogD (pH = 7.4): 0.21250145
• Log P: 0.21779455
• 摩尔折射率: 105.3866 cm^3
• 极化性: 42.281513 Å^3
• 极化表面积: 56.67 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: 2.38
• LOG S: -4.64
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5