N-methyl-2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide

• ChemBase编号: 551407
• 分子式: C19H35N5O2
• 平均质量: 365.5135
• 单一同位素质量: 365.27907539
• SMILES: C(=O)(C1CN(C2CCN(CC(=O)NC)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CNC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H35N5O2/c1-20-18(25)15-22-8-5-17(6-9-22)24-7-3-4-16(14-24)19(26)23-12-10-21(2)11-13-23/h16-17H,3-15H2,1-2H3,(H,20,25)
• InChIKey: LOSQPVHBANLHBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
• IUPAC传统名: N-methyl-2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
• 别名: N-methyl-2-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.893089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.5808997
• LogD (pH = 7.4): -3.9527118
• Log P: -1.1717604
• 摩尔折射率: 104.1363 cm^3
• 极化性: 40.537807 Å^3
• 极化表面积: 59.13 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.38
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 4