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

• ChemBase编号: 596429
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(C(=O)O)c2ccc(cc2)C2CCCC2)CCN(Cc2cnccc2)CC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C1CCCC1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H29N3O2/c27-23(28)22(21-9-7-20(8-10-21)19-5-1-2-6-19)26-14-12-25(13-15-26)17-18-4-3-11-24-16-18/h3-4,7-11,16,19,22H,1-2,5-6,12-15,17H2,(H,27,28)
• InChIKey: VPSOWSAOVQGIQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.7474909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8981463
• LogD (pH = 7.4): 0.88308674
• Log P: 0.90331715
• 摩尔折射率: 110.527 cm^3
• 极化性: 43.146477 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.39
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6