3-(1-{[4-(benzyloxy)phenyl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide

• ChemBase编号: 732076
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N1(Cc2ccc(OCc3ccccc3)cc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C25H32N2O2/c28-25(26-23-11-12-23)15-10-20-7-4-16-27(17-20)18-21-8-13-24(14-9-21)29-19-22-5-2-1-3-6-22/h1-3,5-6,8-9,13-14,20,23H,4,7,10-12,15-19H2,(H,26,28)
• InChIKey: AXZCCONNMKCOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(benzyloxy)phenyl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide
• IUPAC传统名: 3-(1-{[4-(benzyloxy)phenyl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide
• 别名: 3-{1-[4-(benzyloxy)benzyl]-3-piperidinyl}-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.821024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0956194
• LogD (pH = 7.4): 2.788875
• Log P: 4.147977
• 摩尔折射率: 117.0876 cm^3
• 极化性: 45.830338 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.99
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9