4-[3-(benzylcarbamoyl)phenoxy]-N-propylpiperidine-1-carboxamide

• ChemBase编号: 784451
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3ccccc3)ccc2)CC1)NCCC
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-2-13-24-23(28)26-14-11-20(12-15-26)29-21-10-6-9-19(16-21)22(27)25-17-18-7-4-3-5-8-18/h3-10,16,20H,2,11-15,17H2,1H3,(H,24,28)(H,25,27)
• InChIKey: FLVIGQUMDDYXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(benzylcarbamoyl)phenoxy]-N-propylpiperidine-1-carboxamide
• IUPAC传统名: 4-[3-(benzylcarbamoyl)phenoxy]-N-propylpiperidine-1-carboxamide
• 别名: 4-{3-[(benzylamino)carbonyl]phenoxy}-N-propylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.449372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.637525
• LogD (pH = 7.4): 2.6375253
• Log P: 2.6375253
• 摩尔折射率: 113.6772 cm^3
• 极化性: 43.458424 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -5.07
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7