1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 734561
• 分子式: C21H22FNO5
• 平均质量: 387.4014832
• 单一同位素质量: 387.14820103
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)Cc1ccc2c(c1)OCCO2)C(=O)O
• InChI: InChI=1S/C21H22FNO5/c22-16-2-1-3-17(13-16)28-21(20(24)25)6-8-23(9-7-21)14-15-4-5-18-19(12-15)27-11-10-26-18/h1-5,12-13H,6-11,14H2,(H,24,25)
• InChIKey: UDPZYYADQODIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.8
• 极化表面积: 68.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 2.974546
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19907956
• LogD (pH = 7.4): 0.12324046
• Log P: 0.19752924
• 摩尔折射率: 99.8831 cm^3
• 极化性: 38.819134 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5