1-(2-{[(5-acetamido-2-methoxyphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 601651
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2cc(NC(=O)C)ccc2OC)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCN1CCCC(C1)C(=O)N)NC(=O)C
• InChI: InChI=1S/C18H27N5O4/c1-12(24)21-14-5-6-16(27-2)15(10-14)22-18(26)20-7-9-23-8-3-4-13(11-23)17(19)25/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H2,19,25)(H,21,24)(H2,20,22,26)
• InChIKey: JPNSWKZBONDFRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5-acetamido-2-methoxyphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[(5-acetamido-2-methoxyphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-{2-[({[5-(acetylamino)-2-methoxyphenyl]amino}carbonyl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.834096
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.1204824
• LogD (pH = 7.4): -1.3504728
• Log P: -0.37815416
• 摩尔折射率: 103.8898 cm^3
• 极化性: 38.69474 Å^3
• 极化表面积: 125.79 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: 0.02
• LOG S: -3.28
• 极化表面积: 125.79 Å^2
• 可自由旋转的化学键: 7