N,N,3-trimethyl-4-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)benzamide

• ChemBase编号: 641261
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(=O)(c1cc(c(NC(=O)NCCCN2CCN(CC2)C)cc1)C)N(C)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1ccc(cc1C)C(=O)N(C)C
• InChI: InChI=1S/C19H31N5O2/c1-15-14-16(18(25)22(2)3)6-7-17(15)21-19(26)20-8-5-9-24-12-10-23(4)11-13-24/h6-7,14H,5,8-13H2,1-4H3,(H2,20,21,26)
• InChIKey: RFLCDKKCXNWRIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,3-trimethyl-4-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)benzamide
• IUPAC传统名: N,N,3-trimethyl-4-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)benzamide
• 别名: N,N,3-trimethyl-4-[({[3-(4-methylpiperazin-1-yl)propyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.102351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0282443
• LogD (pH = 7.4): -0.27392268
• Log P: 0.83822435
• 摩尔折射率: 107.342 cm^3
• 极化性: 39.838974 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.08
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 6