2-(1-methylpiperidin-4-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 775322
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C(=O)CC2CCN(CC2)C)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)CC(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H35N3O/c1-17(2)19-6-8-20(9-7-19)23-21-5-4-12-25(16-21)22(26)15-18-10-13-24(3)14-11-18/h6-9,17-18,21,23H,4-5,10-16H2,1-3H3
• InChIKey: MARJUGTYBKJTOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpiperidin-4-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2-(1-methylpiperidin-4-yl)ethanone
• 别名: N-(4-isopropylphenyl)-1-[(1-methyl-4-piperidinyl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06419751
• LogD (pH = 7.4): 1.6821815
• Log P: 3.0773637
• 摩尔折射率: 110.2455 cm^3
• 极化性: 42.147717 Å^3
• 极化表面积: 35.58 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: 3.3
• LOG S: -4.43
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4