N-[(3-methoxyphenyl)methyl]-N-methyl-3-(3-methylpiperidin-1-yl)propanamide

• ChemBase编号: 506856
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(CCN1CC(CCC1)C)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CCN1CCCC(C1)C)C
• InChI: InChI=1S/C18H28N2O2/c1-15-6-5-10-20(13-15)11-9-18(21)19(2)14-16-7-4-8-17(12-16)22-3/h4,7-8,12,15H,5-6,9-11,13-14H2,1-3H3
• InChIKey: MWAXQNPJIFVOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-methyl-3-(3-methylpiperidin-1-yl)propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-methyl-3-(3-methylpiperidin-1-yl)propanamide
• 别名: N-(3-methoxybenzyl)-N-methyl-3-(3-methyl-1-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1013037
• LogD (pH = 7.4): 0.012142619
• Log P: 2.3277159
• 摩尔折射率: 90.0771 cm^3
• 极化性: 35.10886 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.29
• LOG S: -1.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5