1-{2-[2-(3-propanamidophenoxy)acetamido]ethyl}piperidine-3-carboxamide

• ChemBase编号: 564306
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C1(C(=O)N)CN(CCNC(=O)COc2cc(NC(=O)CC)ccc2)CCC1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H28N4O4/c1-2-17(24)22-15-6-3-7-16(11-15)27-13-18(25)21-8-10-23-9-4-5-14(12-23)19(20)26/h3,6-7,11,14H,2,4-5,8-10,12-13H2,1H3,(H2,20,26)(H,21,25)(H,22,24)
• InChIKey: NACMKVUZGYWZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-propanamidophenoxy)acetamido]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[2-(3-propanamidophenoxy)acetamido]ethyl}piperidine-3-carboxamide
• 别名: 1-[2-({[3-(propionylamino)phenoxy]acetyl}amino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.760612
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6083179
• LogD (pH = 7.4): -0.83550245
• Log P: 0.08925754
• 摩尔折射率: 102.8838 cm^3
• 极化性: 39.389233 Å^3
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.69
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 9