1-[3-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 860581
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CC(=O)c1cccc(c1)CN1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H28N2O/c1-16-9-10-21(12-17(16)2)23-22-8-5-11-24(15-22)14-19-6-4-7-20(13-19)18(3)25/h4,6-7,9-10,12-13,22-23H,5,8,11,14-15H2,1-3H3
• InChIKey: ZERXAFGEKLQTFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)phenyl]ethanone
• 别名: 1-[3-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.874738
• LogD (pH = 7.4): 3.6238663
• Log P: 4.2391963
• 摩尔折射率: 106.5799 cm^3
• 极化性: 40.21153 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: 4.57
• LOG S: -4.6
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5