N-(5-carbamoyl-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 632944
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1C(CCN2CCN(CC2)C)CCCC1)Nc1cc(C(=O)N)ccc1C
• Canonical SMILES: CN1CCN(CC1)CCC1CCCCN1C(=O)Nc1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C21H33N5O2/c1-16-6-7-17(20(22)27)15-19(16)23-21(28)26-9-4-3-5-18(26)8-10-25-13-11-24(2)12-14-25/h6-7,15,18H,3-5,8-14H2,1-2H3,(H2,22,27)(H,23,28)
• InChIKey: DFHKRGPAVMEWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-carbamoyl-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(5-carbamoyl-2-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-methylphenyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.188575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3900484
• LogD (pH = 7.4): 0.3539458
• Log P: 1.5246814
• 摩尔折射率: 114.2575 cm^3
• 极化性: 42.79343 Å^3
• 极化表面积: 81.91 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.6
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 5