N-[(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 772074
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(CC(CNC(=O)C)CCC1)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C18H28N2O2/c1-14(2)22-18-8-6-16(7-9-18)12-20-10-4-5-17(13-20)11-19-15(3)21/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,19,21)
• InChIKey: MIMCPOXGKUYATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-({1-[(4-isopropoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-{[1-(4-isopropoxybenzyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.824982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.87998295
• LogD (pH = 7.4): 0.85460836
• Log P: 2.0625362
• 摩尔折射率: 89.7761 cm^3
• 极化性: 35.108566 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.13
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6