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

• ChemBase编号: 721467
• 分子式: C16H19ClFN3O4
• 平均质量: 371.7911632
• 单一同位素质量: 371.104812
• SMILES: N(C(=O)C1CCN(CC(=O)N)CC1)C(c1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(c1ccc(c(c1)Cl)F)C(=O)O
• InChI: InChI=1S/C16H19ClFN3O4/c17-11-7-10(1-2-12(11)18)14(16(24)25)20-15(23)9-3-5-21(6-4-9)8-13(19)22/h1-2,7,9,14H,3-6,8H2,(H2,19,22)(H,20,23)(H,24,25)
• InChIKey: AHEHBFSFAUNJIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2927
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2056773
• LogD (pH = 7.4): -2.4609246
• Log P: -2.206879
• 摩尔折射率: 88.4594 cm^3
• 极化性: 34.233967 Å^3
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.45
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 6