1-[(butan-2-yl)carbamoyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 395448
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc3c(nccc3)cc2)CC1)NC(CC)C
• Canonical SMILES: CCC(NC(=O)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O)C
• InChI: InChI=1S/C20H25N3O4/c1-3-14(2)22-19(26)23-11-8-20(9-12-23,18(24)25)27-16-6-7-17-15(13-16)5-4-10-21-17/h4-7,10,13-14H,3,8-9,11-12H2,1-2H3,(H,22,26)(H,24,25)
• InChIKey: NLZXZCVSCDAVCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(butan-2-yl)carbamoyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(quinolin-6-yloxy)-1-[(sec-butyl)carbamoyl]piperidine-4-carboxylic acid
• 别名: 1-[(sec-butylamino)carbonyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6476228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36686587
• LogD (pH = 7.4): -1.1432608
• Log P: 1.0829248
• 摩尔折射率: 99.554 cm^3
• 极化性: 40.001682 Å^3
• 极化表面积: 91.76 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: 2
• Log P: 2.1
• LOG S: -3.7
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5