4-methyl-N-{2-[3-(propan-2-yloxy)phenyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 535504
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(C1(CCNCC1)C)NCCc1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)CCNC(=O)C1(C)CCNCC1)C
• InChI: InChI=1S/C18H28N2O2/c1-14(2)22-16-6-4-5-15(13-16)7-10-20-17(21)18(3)8-11-19-12-9-18/h4-6,13-14,19H,7-12H2,1-3H3,(H,20,21)
• InChIKey: XBSMSDLHUUHRJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[3-(propan-2-yloxy)phenyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3-isopropoxyphenyl)ethyl]-4-methylpiperidine-4-carboxamide
• 别名: N-[2-(3-isopropoxyphenyl)ethyl]-4-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.878216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.74309176
• LogD (pH = 7.4): -0.13849993
• Log P: 2.481826
• 摩尔折射率: 89.2934 cm^3
• 极化性: 35.11061 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 2.66
• LOG S: -3.69
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6