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

• ChemBase编号: 423963
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: c1(C(=O)NCc2cc(OC)ccc2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cccc(c1)OC)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H34N2O4/c1-30-22-9-5-6-19(16-22)18-27-26(29)24-17-23(31-2)10-11-25(24)32-21-12-14-28(15-13-21)20-7-3-4-8-20/h5-6,9-11,16-17,20-21H,3-4,7-8,12-15,18H2,1-2H3,(H,27,29)
• InChIKey: AHRXFUWNGMEZHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.680644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30758458
• LogD (pH = 7.4): 1.6279395
• Log P: 3.6805296
• 摩尔折射率: 125.8996 cm^3
• 极化性: 48.78898 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.31
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6