2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(furan-2-ylmethyl)-5-methoxybenzamide

• ChemBase编号: 633081
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(C(=O)NCc2occc2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1ccco1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H30N2O4/c1-27-19-8-9-22(21(15-19)23(26)24-16-20-7-4-14-28-20)29-18-10-12-25(13-11-18)17-5-2-3-6-17/h4,7-9,14-15,17-18H,2-3,5-6,10-13,16H2,1H3,(H,24,26)
• InChIKey: NGXWHZRJQUNLBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(furan-2-ylmethyl)-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(furan-2-ylmethyl)-5-methoxybenzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(2-furylmethyl)-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.492878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47448102
• LogD (pH = 7.4): 0.8459188
• Log P: 2.8984475
• 摩尔折射率: 111.8273 cm^3
• 极化性: 43.142227 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.62
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6