2-({2-[4-carbamoyl-4-(piperidin-1-yl)piperidine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase编号: 818665
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C20H28N4O4/c21-19(28)20(24-10-4-1-5-11-24)8-12-23(13-9-20)18(27)15-6-2-3-7-16(15)22-14-17(25)26/h2-3,6-7,22H,1,4-5,8-14H2,(H2,21,28)(H,25,26)
• InChIKey: UHSFLYDIWWIHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[4-carbamoyl-4-(piperidin-1-yl)piperidine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[4-carbamoyl-4-(piperidin-1-yl)piperidine-1-carbonyl]phenyl}amino)acetic acid
• 别名: [(2-{[4'-(aminocarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7392392
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0811315
• LogD (pH = 7.4): -2.1380558
• Log P: -2.0773165
• 摩尔折射率: 106.7479 cm^3
• 极化性: 40.079025 Å^3
• 极化表面积: 115.97 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: -2.08
• LOG S: -1.56
• 极化表面积: 115.97 Å^2
• 可自由旋转的化学键: 6