N-(2-methoxy-5-{[methyl(1-methylpiperidin-4-yl)carbamoyl]amino}phenyl)propanamide

• ChemBase编号: 580123
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(=O)(N(C1CCN(CC1)C)C)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C18H28N4O3/c1-5-17(23)20-15-12-13(6-7-16(15)25-4)19-18(24)22(3)14-8-10-21(2)11-9-14/h6-7,12,14H,5,8-11H2,1-4H3,(H,19,24)(H,20,23)
• InChIKey: IFNFLNXUSJWBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-{[methyl(1-methylpiperidin-4-yl)carbamoyl]amino}phenyl)propanamide
• IUPAC传统名: N-(2-methoxy-5-{[methyl(1-methylpiperidin-4-yl)carbamoyl]amino}phenyl)propanamide
• 别名: N-[2-methoxy-5-({[methyl(1-methylpiperidin-4-yl)amino]carbonyl}amino)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.313326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7629254
• LogD (pH = 7.4): -0.016003808
• Log P: 1.1321439
• 摩尔折射率: 100.7953 cm^3
• 极化性: 37.440628 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.89
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5