2-(methylamino)-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 343614
• 分子式: C19H35N5O2
• 平均质量: 365.5135
• 单一同位素质量: 365.27907539
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CNC)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CNCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H35N5O2/c1-20-14-18(25)22-8-5-17(6-9-22)24-7-3-4-16(15-24)19(26)23-12-10-21(2)11-13-23/h16-17,20H,3-15H2,1-2H3
• InChIKey: XSIXRMBOGBQXDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -9.134406
• LogD (pH = 7.4): -4.970879
• Log P: -1.3311323
• 摩尔折射率: 103.7383 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: -0.25
• LOG S: -2.96
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 4