1-(4-aminobutanoyl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 745282
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)CCC3)CCN(C(=O)CCCN)CC1
• Canonical SMILES: NCCCC(=O)N1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c20-10-2-5-17(22)21-11-8-19(9-12-21,18(23)24)25-16-7-6-14-3-1-4-15(14)13-16/h6-7,13H,1-5,8-12,20H2,(H,23,24)
• InChIKey: XGHLMYARGIEPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminobutanoyl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-aminobutanoyl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(4-aminobutanoyl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.566293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88210577
• LogD (pH = 7.4): -0.8790248
• Log P: -0.8784718
• 摩尔折射率: 94.0632 cm^3
• 极化性: 36.59749 Å^3
• 极化表面积: 92.86 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: 2
• Log P: 2.15
• LOG S: -3.56
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6