4-(1-{2-[cyclopentyl(methyl)amino]acetyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 837518
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CN(C2CCCC2)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CN(C1CCCC1)CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H28N2O3/c1-21(18-6-2-3-7-18)14-19(23)22-12-4-5-17(13-22)15-8-10-16(11-9-15)20(24)25/h8-11,17-18H,2-7,12-14H2,1H3,(H,24,25)
• InChIKey: QGBGHXRTEGONLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-[cyclopentyl(methyl)amino]acetyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{2-[cyclopentyl(methyl)amino]acetyl}piperidin-3-yl)benzoic acid
• 别名: 4-[1-(N-cyclopentyl-N-methylglycyl)piperidin-3-yl]benzoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.66

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.06724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.064976625
• LogD (pH = 7.4): -0.082169294
• Log P: -0.056955133
• 摩尔折射率: 98.0663 cm^3
• 极化性: 37.867546 Å^3
• 极化表面积: 60.85 Å^2