N'-({1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)ethanediamide

• ChemBase编号: 404140
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(C(=O)N)NCC1CN(Cc2cc(c(cc2C)OC)C)CCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCCC(C1)CNC(=O)C(=O)N
• InChI: InChI=1S/C18H27N3O3/c1-12-8-16(24-3)13(2)7-15(12)11-21-6-4-5-14(10-21)9-20-18(23)17(19)22/h7-8,14H,4-6,9-11H2,1-3H3,(H2,19,22)(H,20,23)
• InChIKey: PKFJZBYIDWEVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)ethanediamide
• IUPAC传统名: N'-({1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)ethanediamide
• 别名: N-{[1-(4-methoxy-2,5-dimethylbenzyl)piperidin-3-yl]methyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 13.273502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.70776
• LogD (pH = 7.4): -0.092868224
• Log P: 1.4686475
• 摩尔折射率: 94.3082 cm^3
• 极化性: 36.16694 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.89
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6