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

• ChemBase编号: 362146
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: c1(C(=O)NCc2cc(ccc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cccc(c1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H34N2O3/c1-19-6-5-7-20(16-19)18-27-26(29)24-17-23(30-2)10-11-25(24)31-22-12-14-28(15-13-22)21-8-3-4-9-21/h5-7,10-11,16-17,21-22H,3-4,8-9,12-15,18H2,1-2H3,(H,27,29)
• InChIKey: GTVXTRZBPFHRMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.702243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9786772
• LogD (pH = 7.4): 2.299032
• Log P: 4.351622
• 摩尔折射率: 124.4776 cm^3
• 极化性: 48.040607 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: 4.76
• LOG S: -6.03
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6