1-[(3-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 486552
• 分子式: C20H19FN2O3
• 平均质量: 354.3748632
• 单一同位素质量: 354.1379707
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C20H19FN2O3/c21-17-5-2-6-18(12-17)26-20(19(24)25)7-9-23(10-8-20)14-16-4-1-3-15(11-16)13-22/h1-6,11-12H,7-10,14H2,(H,24,25)
• InChIKey: FSZYFCIKVJDEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(3-cyanobenzyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.834471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5412766
• LogD (pH = 7.4): 0.47471917
• Log P: 0.5402556
• 摩尔折射率: 94.6473 cm^3
• 极化性: 36.303284 Å^3
• 极化表面积: 73.56 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: 1
• Log P: 2.95
• LOG S: -6.64
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 5