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

• ChemBase编号: 501405
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N1(Cc2cc(OCc3ccccc3)ccc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C25H32N2O2/c28-25(26-23-12-13-23)14-11-20-9-5-15-27(17-20)18-22-8-4-10-24(16-22)29-19-21-6-2-1-3-7-21/h1-4,6-8,10,16,20,23H,5,9,11-15,17-19H2,(H,26,28)
• InChIKey: UQUCKPPCDFUNOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.783009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1141721
• LogD (pH = 7.4): 2.8158863
• Log P: 4.147977
• 摩尔折射率: 117.0876 cm^3
• 极化性: 45.830368 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: -5.0
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9