3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide

• ChemBase编号: 845888
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)C)c1cc(OC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C26H34N2O3/c1-27(19-20-7-5-11-24(17-20)30-2)26(29)21-8-6-12-25(18-21)31-23-13-15-28(16-14-23)22-9-3-4-10-22/h5-8,11-12,17-18,22-23H,3-4,9-10,13-16,19H2,1-2H3
• InChIKey: CZRGIJRBYURWTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6793215
• LogD (pH = 7.4): 1.972224
• Log P: 4.061877
• 摩尔折射率: 124.3331 cm^3
• 极化性: 48.116432 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 4.2
• LOG S: -4.64
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6