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

• ChemBase编号: 832825
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)CCC3)CCN(C(=O)CC2CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O)CC1CC1
• InChI: InChI=1S/C20H25NO4/c22-18(12-14-4-5-14)21-10-8-20(9-11-21,19(23)24)25-17-7-6-15-2-1-3-16(15)13-17/h6-7,13-14H,1-5,8-12H2,(H,23,24)
• InChIKey: LMRUFZIIVHBXGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9057665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1513422
• LogD (pH = 7.4): -0.4591185
• Log P: 2.7514887
• 摩尔折射率: 93.2234 cm^3
• 极化性: 36.1837 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.61
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5