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

• ChemBase编号: 403958
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: C1(NC(=O)c2c(OC3CCN(CC3)C3CCCC3)ccc(c2)OC)(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1(CC1)c1ccccc1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H34N2O3/c1-31-23-11-12-25(32-22-13-17-29(18-14-22)21-9-5-6-10-21)24(19-23)26(30)28-27(15-16-27)20-7-3-2-4-8-20/h2-4,7-8,11-12,19,21-22H,5-6,9-10,13-18H2,1H3,(H,28,30)
• InChIKey: NIKKQLMYQOPESZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.854648
• LogD (pH = 7.4): 2.175164
• Log P: 4.227534
• 摩尔折射率: 126.5372 cm^3
• 极化性: 49.229446 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: 4.6
• LOG S: -6.02
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6