N-(3,4-dimethylphenyl)-1-[2-(morpholin-4-yl)benzoyl]piperidin-3-amine

• ChemBase编号: 426914
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H31N3O2/c1-18-9-10-20(16-19(18)2)25-21-6-5-11-27(17-21)24(28)22-7-3-4-8-23(22)26-12-14-29-15-13-26/h3-4,7-10,16,21,25H,5-6,11-15,17H2,1-2H3
• InChIKey: BEPPKFVQAZZWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[2-(morpholin-4-yl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-[2-(morpholin-4-yl)benzoyl]piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[2-(4-morpholinyl)benzoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.778112
• LogD (pH = 7.4): 3.9254432
• Log P: 3.927688
• 摩尔折射率: 120.0093 cm^3
• 极化性: 44.372772 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.32
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4