N-[3-(3,4-dimethylphenoxy)propyl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 462538
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(N(CCCOc1cc(c(cc1)C)C)C)C1CCNCC1
• Canonical SMILES: O=C(N(CCCOc1ccc(c(c1)C)C)C)C1CCNCC1
• InChI: InChI=1S/C18H28N2O2/c1-14-5-6-17(13-15(14)2)22-12-4-11-20(3)18(21)16-7-9-19-10-8-16/h5-6,13,16,19H,4,7-12H2,1-3H3
• InChIKey: KHZVDGQNEQHAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,4-dimethylphenoxy)propyl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[3-(3,4-dimethylphenoxy)propyl]-N-methylpiperidine-4-carboxamide
• 别名: N-[3-(3,4-dimethylphenoxy)propyl]-N-methylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.97447747
• LogD (pH = 7.4): -0.39004177
• Log P: 2.251494
• 摩尔折射率: 90.1909 cm^3
• 极化性: 34.95693 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: 2.41
• LOG S: -3.48
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6