N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase编号: 794352
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: C(=O)(NCC1CN(Cc2cc(c(cc2)C)C)CCC1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H32N2O/c1-15-8-9-17(11-16(15)2)13-22-10-6-7-18(14-22)12-21-19(23)20(3,4)5/h8-9,11,18H,6-7,10,12-14H2,1-5H3,(H,21,23)
• InChIKey: CSYFTMWGQACJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• IUPAC传统名: N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• 别名: N-{[1-(3,4-dimethylbenzyl)piperidin-3-yl]methyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 16.109531
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0594224
• LogD (pH = 7.4): 2.640492
• Log P: 4.273204
• 摩尔折射率: 97.9303 cm^3
• 极化性: 37.985035 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.38
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5