3-[1-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 725504
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: C(=O)(c1cc(C2CN(CCC(=O)NCc3ccc(F)cc3)CCC2)ccc1)O
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H25FN2O3/c23-20-8-6-16(7-9-20)14-24-21(26)10-12-25-11-2-5-19(15-25)17-3-1-4-18(13-17)22(27)28/h1,3-4,6-9,13,19H,2,5,10-12,14-15H2,(H,24,26)(H,27,28)
• InChIKey: ZBHAYAPMUMWRQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-3-yl]benzoic acid
• 别名: 3-(1-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7626998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45940492
• LogD (pH = 7.4): 0.46233073
• Log P: 0.46435076
• 摩尔折射率: 106.2848 cm^3
• 极化性: 40.410755 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.88
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7