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

• ChemBase编号: 561399
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: C(=O)(c1ccc(C2CN(CCC(=O)NCc3ccc(F)cc3)CCC2)cc1)O
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H25FN2O3/c23-20-9-3-16(4-10-20)14-24-21(26)11-13-25-12-1-2-19(15-25)17-5-7-18(8-6-17)22(27)28/h3-10,19H,1-2,11-15H2,(H,24,26)(H,27,28)
• InChIKey: DLTMOTYHPXFCAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9029853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45718572
• LogD (pH = 7.4): 0.4629301
• Log P: 0.46466362
• 摩尔折射率: 106.2848 cm^3
• 极化性: 40.41085 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