3-[3-({[1-(carbamoylmethyl)piperidin-4-yl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase编号: 548905
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C(=O)(Nc1cc(CCC(=O)N(C)C)ccc1)NC1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)CCC(=O)N(C)C)NC1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H29N5O3/c1-23(2)18(26)7-6-14-4-3-5-16(12-14)22-19(27)21-15-8-10-24(11-9-15)13-17(20)25/h3-5,12,15H,6-11,13H2,1-2H3,(H2,20,25)(H2,21,22,27)
• InChIKey: CFPYZJAUKYXOQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[1-(carbamoylmethyl)piperidin-4-yl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[3-({[1-(carbamoylmethyl)piperidin-4-yl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• 别名: 3-{3-[({[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.5033045
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.95346
• LogD (pH = 7.4): -0.61399657
• Log P: -0.47834
• 摩尔折射率: 105.3765 cm^3
• 极化性: 39.834682 Å^3
• 极化表面积: 107.77 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: -0.35
• LOG S: -2.95
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 7