2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(oxolan-3-yl)benzamide

• ChemBase编号: 422853
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: c1(C(=O)NC2CCOC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1CCOC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H32N2O4/c1-26-19-6-7-21(20(14-19)22(25)23-16-10-13-27-15-16)28-18-8-11-24(12-9-18)17-4-2-3-5-17/h6-7,14,16-18H,2-5,8-13,15H2,1H3,(H,23,25)
• InChIKey: WJJFRVMOIDYLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(oxolan-3-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(oxolan-3-yl)benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-(tetrahydro-3-furanyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.802487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.357983
• LogD (pH = 7.4): -0.037606355
• Log P: 2.014954
• 摩尔折射率: 108.4339 cm^3
• 极化性: 42.176865 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.8
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5