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

• ChemBase编号: 700573
• 分子式: C23H30N2O
• 平均质量: 350.4971
• 单一同位素质量: 350.23581359
• SMILES: N1(C(=O)CCc2c(C)cccc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCc1ccccc1C
• InChI: InChI=1S/C23H30N2O/c1-17-10-12-21(15-19(17)3)24-22-9-6-14-25(16-22)23(26)13-11-20-8-5-4-7-18(20)2/h4-5,7-8,10,12,15,22,24H,6,9,11,13-14,16H2,1-3H3
• InChIKey: APZMCRINMTZJLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(2-methylphenyl)propan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(2-methylphenyl)propan-1-one
• 别名: N-(3,4-dimethylphenyl)-1-[3-(2-methylphenyl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.827638
• LogD (pH = 7.4): 4.9740715
• Log P: 4.9763
• 摩尔折射率: 110.1998 cm^3
• 极化性: 41.599888 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: 1
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.99
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5