N-[4-({[2-(piperidin-1-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 596317
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(CCNC(=O)COc2ccc(NC(=O)CC)cc2)CCCCC1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCCN1CCCCC1
• InChI: InChI=1S/C18H27N3O3/c1-2-17(22)20-15-6-8-16(9-7-15)24-14-18(23)19-10-13-21-11-4-3-5-12-21/h6-9H,2-5,10-14H2,1H3,(H,19,23)(H,20,22)
• InChIKey: RBGLMUFZAYFDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(piperidin-1-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[2-(piperidin-1-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-(4-{2-oxo-2-[(2-piperidin-1-ylethyl)amino]ethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.557948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1808542
• LogD (pH = 7.4): 0.59192425
• Log P: 1.5175482
• 摩尔折射率: 94.9757 cm^3
• 极化性: 36.30892 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.63
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8