4-(3-{[(3-methylbutan-2-yl)(propyl)amino]methyl}phenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 865724
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: C1(C(=O)O)(Oc2cc(CN(C(C(C)C)C)CCC)ccc2)CCNCC1
• Canonical SMILES: CCCN(C(C(C)C)C)Cc1cccc(c1)OC1(CCNCC1)C(=O)O
• InChI: InChI=1S/C21H34N2O3/c1-5-13-23(17(4)16(2)3)15-18-7-6-8-19(14-18)26-21(20(24)25)9-11-22-12-10-21/h6-8,14,16-17,22H,5,9-13,15H2,1-4H3,(H,24,25)
• InChIKey: SZDSZBXASPPAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[(3-methylbutan-2-yl)(propyl)amino]methyl}phenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-{[(3-methylbutan-2-yl)(propyl)amino]methyl}phenoxy)piperidine-4-carboxylic acid
• 别名: 4-(3-{[(1,2-dimethylpropyl)(propyl)amino]methyl}phenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2153835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2798474
• LogD (pH = 7.4): -1.3168645
• Log P: 0.73706913
• 摩尔折射率: 104.7803 cm^3
• 极化性: 41.458866 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -4.98
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9