4-(4-methylpiperazin-1-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide

• ChemBase编号: 401546
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)c2ccc(N3CCN(CC3)C)cc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C23H37N5O/c1-25-12-9-22(10-13-25)28-11-3-4-20(18-28)24-23(29)19-5-7-21(8-6-19)27-16-14-26(2)15-17-27/h5-8,20,22H,3-4,9-18H2,1-2H3,(H,24,29)
• InChIKey: SNKNEMHRHCAIQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-4-(4-methyl-1-piperazinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.770466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.487949
• LogD (pH = 7.4): -1.0992764
• Log P: 1.5137408
• 摩尔折射率: 121.1932 cm^3
• 极化性: 46.16336 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.3
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 4