N-cyclopentyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 787691
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NC2CCCC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H30N2O4/c1-26-15-12-20(24)23-13-10-19(11-14-23)27-18-8-6-16(7-9-18)21(25)22-17-4-2-3-5-17/h6-9,17,19H,2-5,10-15H2,1H3,(H,22,25)
• InChIKey: KLBRBGGYNKKNBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-cyclopentyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• 别名: N-cyclopentyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.156946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.561184
• LogD (pH = 7.4): 1.5611844
• Log P: 1.5611844
• 摩尔折射率: 103.7846 cm^3
• 极化性: 40.075966 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.32
• LOG S: -3.91
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7