2-{[1-(carbamoylmethyl)piperidin-4-yl]formamido}-3-(4-fluorophenyl)propanoic acid

• ChemBase编号: 662282
• 分子式: C17H22FN3O4
• 平均质量: 351.3726832
• 单一同位素质量: 351.15943442
• SMILES: C(=O)(NC(C(=O)O)Cc1ccc(F)cc1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NC(C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O4/c18-13-3-1-11(2-4-13)9-14(17(24)25)20-16(23)12-5-7-21(8-6-12)10-15(19)22/h1-4,12,14H,5-10H2,(H2,19,22)(H,20,23)(H,24,25)
• InChIKey: SVCVHYJYXZOGQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(carbamoylmethyl)piperidin-4-yl]formamido}-3-(4-fluorophenyl)propanoic acid
• IUPAC传统名: 2-{[1-(carbamoylmethyl)piperidin-4-yl]formamido}-3-(4-fluorophenyl)propanoic acid
• 别名: N-{[1-(2-amino-2-oxoethyl)-4-piperidinyl]carbonyl}-4-fluorophenylalanine

理论计算性质

JChem

• Acid pKa: 3.6428878
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.499773
• LogD (pH = 7.4): -2.755659
• Log P: -2.506825
• 摩尔折射率: 88.4096 cm^3
• 极化性: 34.08851 Å^3
• 极化表面积: 112.73 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: 5
• 质子供体: 3
• Log P: 0.11
• LOG S: -3.17
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 7