2-{4-[(butylcarbamoyl)amino]phenyl}-2-(4-hydroxypiperidin-1-yl)acetic acid

• ChemBase编号: 558411
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(C(=O)O)c2ccc(NC(=O)NCCCC)cc2)CCC(CC1)O
• Canonical SMILES: CCCCNC(=O)Nc1ccc(cc1)C(C(=O)O)N1CCC(CC1)O
• InChI: InChI=1S/C18H27N3O4/c1-2-3-10-19-18(25)20-14-6-4-13(5-7-14)16(17(23)24)21-11-8-15(22)9-12-21/h4-7,15-16,22H,2-3,8-12H2,1H3,(H,23,24)(H2,19,20,25)
• InChIKey: HLNWNSVCAIFETQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(butylcarbamoyl)amino]phenyl}-2-(4-hydroxypiperidin-1-yl)acetic acid
• IUPAC传统名: {4-[(butylcarbamoyl)amino]phenyl}(4-hydroxypiperidin-1-yl)acetic acid
• 别名: (4-{[(butylamino)carbonyl]amino}phenyl)(4-hydroxypiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1678814
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.3552053
• LogD (pH = 7.4): -1.3631111
• Log P: -1.3551717
• 摩尔折射率: 96.4649 cm^3
• 极化性: 36.709354 Å^3
• 极化表面积: 101.9 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: 4
• Log P: 1.25
• LOG S: -4.88
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7