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

• ChemBase编号: 785708
• 分子式: C21H39N5O2
• 平均质量: 393.56666
• 单一同位素质量: 393.31037551
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CN(CC)C)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C21H39N5O2/c1-4-22(2)17-20(27)24-10-7-19(8-11-24)26-9-5-6-18(16-26)21(28)25-14-12-23(3)13-15-25/h18-19H,4-17H2,1-3H3
• InChIKey: LMGZVFPATSEDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(methyl)amino]-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[ethyl(methyl)amino]-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: N-ethyl-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: 0
• LogD (pH = 5.5): -7.6737847
• LogD (pH = 7.4): -3.336229
• Log P: -0.5912764
• 摩尔折射率: 113.7816 cm^3
• 极化性: 44.2183 Å^3
• 极化表面积: 50.34 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.73
• 极化表面积: 50.34 Å^2
• 可自由旋转的化学键: 5