N-[3-(dimethylamino)phenyl]-4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 607347
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: C(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)Nc1cc(N(C)C)ccc1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)Nc1cccc(c1)N(C)C)C
• InChI: InChI=1S/C21H35N5O/c1-17(25-14-12-24(4)13-15-25)18-8-10-26(11-9-18)21(27)22-19-6-5-7-20(16-19)23(2)3/h5-7,16-18H,8-15H2,1-4H3,(H,22,27)
• InChIKey: WSFQJTTUWNHGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)phenyl]-4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)phenyl]-4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-[3-(dimethylamino)phenyl]-4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.306467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1721749
• LogD (pH = 7.4): 0.26342344
• Log P: 2.1839082
• 摩尔折射率: 114.5577 cm^3
• 极化性: 43.02244 Å^3
• 极化表面积: 42.06 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.32
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 4