N-benzyl-3-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-N-methylpropanamide

• ChemBase编号: 556574
• 分子式: C25H34N2O
• 平均质量: 378.55026
• 单一同位素质量: 378.26711372
• SMILES: C(=O)(N(Cc1ccccc1)C)CCC1CCN(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C25H34N2O/c1-20-9-10-24(17-21(20)2)19-27-15-13-22(14-16-27)11-12-25(28)26(3)18-23-7-5-4-6-8-23/h4-10,17,22H,11-16,18-19H2,1-3H3
• InChIKey: KQCZCIKDZYAWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-N-methylpropanamide
• 别名: N-benzyl-3-[1-(3,4-dimethylbenzyl)-4-piperidinyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.650207
• LogD (pH = 7.4): 2.9980252
• Log P: 5.0126486
• 摩尔折射率: 118.4693 cm^3
• 极化性: 45.76587 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.94
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7