4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(cyclopropylmethyl)-3-methoxybenzamide

• ChemBase编号: 435547
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCC3CC3)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NCC1CC1
• InChI: InChI=1S/C22H32N2O3/c1-26-21-14-17(22(25)23-15-16-6-7-16)8-9-20(21)27-19-10-12-24(13-11-19)18-4-2-3-5-18/h8-9,14,16,18-19H,2-7,10-13,15H2,1H3,(H,23,25)
• InChIKey: FQAREUBQXBLGMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(cyclopropylmethyl)-3-methoxybenzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(cyclopropylmethyl)-3-methoxybenzamide
• 别名: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(cyclopropylmethyl)-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.7012615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46861428
• LogD (pH = 7.4): 0.87800807
• Log P: 2.894305
• 摩尔折射率: 106.7658 cm^3
• 极化性: 41.47588 Å^3
• 极化表面积: 50.8 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: 2.98
• LOG S: -4.87
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6