1-(2-{[(3-carbamoyl-4-methoxyphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 407152
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: c1(C(=O)N)c(ccc(NC(=O)NCCN2CC(C(=O)N)CCC2)c1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H25N5O4/c1-26-14-5-4-12(9-13(14)16(19)24)21-17(25)20-6-8-22-7-2-3-11(10-22)15(18)23/h4-5,9,11H,2-3,6-8,10H2,1H3,(H2,18,23)(H2,19,24)(H2,20,21,25)
• InChIKey: XPPBVEIZHLRNFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(3-carbamoyl-4-methoxyphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[(3-carbamoyl-4-methoxyphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-{2-[({[3-(aminocarbonyl)-4-methoxyphenyl]amino}carbonyl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.222544
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.5354154
• LogD (pH = 7.4): -1.7679635
• Log P: -0.7652242
• 摩尔折射率: 98.1052 cm^3
• 极化性: 36.665955 Å^3
• 极化表面积: 139.78 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: -0.66
• LOG S: -2.6
• 极化表面积: 139.78 Å^2
• 可自由旋转的化学键: 7