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

• ChemBase编号: 837803
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(C(NC2CCN(C(=O)CCC)CC2)c2cnccc2)c(cc(cc1)C)C
• Canonical SMILES: CCCC(=O)N1CCC(CC1)NC(c1ccc(cc1C)C)c1cccnc1
• InChI: InChI=1S/C23H31N3O/c1-4-6-22(27)26-13-10-20(11-14-26)25-23(19-7-5-12-24-16-19)21-9-8-17(2)15-18(21)3/h5,7-9,12,15-16,20,23,25H,4,6,10-11,13-14H2,1-3H3
• InChIKey: ISRNZOJLEFCFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-(4-{[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}piperidin-1-yl)butan-1-one
• 别名: 1-butyryl-N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49617213
• LogD (pH = 7.4): 1.9867212
• Log P: 3.5238101
• 摩尔折射率: 110.4645 cm^3
• 极化性: 42.990807 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.9
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6