1-(3-{[(5-methoxy-2-methylphenyl)carbamoyl]amino}propyl)piperidine-4-carboxamide

• ChemBase编号: 535220
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(=O)(Nc1cc(ccc1C)OC)NCCCN1CCC(C(=O)N)CC1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)NCCCN1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C18H28N4O3/c1-13-4-5-15(25-2)12-16(13)21-18(24)20-8-3-9-22-10-6-14(7-11-22)17(19)23/h4-5,12,14H,3,6-11H2,1-2H3,(H2,19,23)(H2,20,21,24)
• InChIKey: LLRKMVFKGZPTBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(5-methoxy-2-methylphenyl)carbamoyl]amino}propyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(3-{[(5-methoxy-2-methylphenyl)carbamoyl]amino}propyl)piperidine-4-carboxamide
• 别名: 1-[3-({[(5-methoxy-2-methylphenyl)amino]carbonyl}amino)propyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.288912
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.346963
• LogD (pH = 7.4): -0.7105077
• Log P: 0.80160916
• 摩尔折射率: 99.0874 cm^3
• 极化性: 37.377296 Å^3
• 极化表面积: 96.69 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: 4
• 质子供体: 3
• Log P: 1.45
• LOG S: -2.98
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7