N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(3-methylpiperidin-1-yl)propanamide

• ChemBase编号: 513803
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(CCN1CC(CCC1)C)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)CCN1CCCC(C1)C)C
• InChI: InChI=1S/C19H30N2O3/c1-15-6-5-10-21(13-15)11-9-19(22)20(2)14-16-7-8-17(23-3)18(12-16)24-4/h7-8,12,15H,5-6,9-11,13-14H2,1-4H3
• InChIKey: YXHSLUYAGKCZOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(3-methylpiperidin-1-yl)propanamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(3-methylpiperidin-1-yl)propanamide
• 别名: N-(3,4-dimethoxybenzyl)-N-methyl-3-(3-methyl-1-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2609017
• LogD (pH = 7.4): -0.15734486
• Log P: 2.1700447
• 摩尔折射率: 96.5403 cm^3
• 极化性: 37.62324 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -1.81
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5