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

• ChemBase编号: 731434
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(Cc2cc(O)ccc2)CCC(NCC(=O)Nc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)CNC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C22H29N3O2/c1-16-6-7-20(12-17(16)2)24-22(27)14-23-19-8-10-25(11-9-19)15-18-4-3-5-21(26)13-18/h3-7,12-13,19,23,26H,8-11,14-15H2,1-2H3,(H,24,27)
• InChIKey: GAOJRTSFDPEBAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -0.94582367
• LogD (pH = 7.4): 1.5293583
• Log P: 2.7436118
• 摩尔折射率: 111.1823 cm^3
• 极化性: 42.316498 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.582016
• 质子受体: 4

Provided by Chembridge

• 质子供体: 3
• Log P: 2.72
• LOG S: -3.62
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4