3-(cyclopropylmethyl)-1-({[(2-fluorophenyl)methyl]carbamoyl}methyl)piperidine-3-carboxylic acid

• ChemBase编号: 572209
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: C1(C(=O)O)(CN(CC(=O)NCc2c(F)cccc2)CCC1)CC1CC1
• Canonical SMILES: O=C(CN1CCCC(C1)(CC1CC1)C(=O)O)NCc1ccccc1F
• InChI: InChI=1S/C19H25FN2O3/c20-16-5-2-1-4-15(16)11-21-17(23)12-22-9-3-8-19(13-22,18(24)25)10-14-6-7-14/h1-2,4-5,14H,3,6-13H2,(H,21,23)(H,24,25)
• InChIKey: RMULJRSVMPMXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-({[(2-fluorophenyl)methyl]carbamoyl}methyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-({[(2-fluorophenyl)methyl]carbamoyl}methyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-{2-[(2-fluorobenzyl)amino]-2-oxoethyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2892387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27566713
• LogD (pH = 7.4): -0.31391543
• Log P: -0.27533823
• 摩尔折射率: 92.2979 cm^3
• 极化性: 35.750248 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: 2.92
• LOG S: -4.23
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7