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

• ChemBase编号: 425984
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: c1(C(=O)NC(c2ccccc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(c1ccccc1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H34N2O3/c1-19(20-8-4-3-5-9-20)27-26(29)24-18-23(30-2)12-13-25(24)31-22-14-16-28(17-15-22)21-10-6-7-11-21/h3-5,8-9,12-13,18-19,21-22H,6-7,10-11,14-17H2,1-2H3,(H,27,29)
• InChIKey: WUYLCNQHHJXNBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.810417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8818583
• LogD (pH = 7.4): 2.202288
• Log P: 4.254776
• 摩尔折射率: 123.8552 cm^3
• 极化性: 48.118313 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: 4.57
• LOG S: -5.74
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6