1-(4-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-oxobutyl)piperidin-2-one

• ChemBase编号: 570087
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCCN2C(=O)CCCC2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCCN1CCCCC1=O
• InChI: InChI=1S/C22H33N3O2/c1-17-10-11-19(15-18(17)2)23-20-7-5-14-25(16-20)22(27)9-6-13-24-12-4-3-8-21(24)26/h10-11,15,20,23H,3-9,12-14,16H2,1-2H3
• InChIKey: SCDLHIPCLIYPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-oxobutyl)piperidin-2-one
• IUPAC传统名: 1-(4-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-oxobutyl)piperidin-2-one
• 别名: 1-(4-{3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}-4-oxobutyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4133916
• LogD (pH = 7.4): 2.4984088
• Log P: 2.4996085
• 摩尔折射率: 110.4866 cm^3
• 极化性: 41.73757 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.24
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6