N-{[1-(phenoxymethyl)cyclopropyl]methyl}-4-(piperidin-3-yl)benzamide

• ChemBase编号: 729090
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C1(CC1)(CNC(=O)c1ccc(cc1)C1CNCCC1)COc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c26-22(19-10-8-18(9-11-19)20-5-4-14-24-15-20)25-16-23(12-13-23)17-27-21-6-2-1-3-7-21/h1-3,6-11,20,24H,4-5,12-17H2,(H,25,26)
• InChIKey: ARIQAQLLFXAMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(phenoxymethyl)cyclopropyl]methyl}-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{[1-(phenoxymethyl)cyclopropyl]methyl}-4-(piperidin-3-yl)benzamide
• 别名: N-{[1-(phenoxymethyl)cyclopropyl]methyl}-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.12952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22415435
• LogD (pH = 7.4): 0.9354655
• Log P: 3.4425395
• 摩尔折射率: 107.7518 cm^3
• 极化性: 41.846447 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 3.67
• LOG S: -4.99
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7