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

• ChemBase编号: 765170
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: C(=O)(C1CN(C2CCN(C(=O)COC)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H34N4O3/c1-20-10-12-22(13-11-20)19(25)16-4-3-7-23(14-16)17-5-8-21(9-6-17)18(24)15-26-2/h16-17H,3-15H2,1-2H3
• InChIKey: AOEDTRUBIPHAJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-(methoxyacetyl)-3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 19.836155
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.8410726
• LogD (pH = 7.4): -3.2290077
• Log P: -1.0137044
• 摩尔折射率: 102.0574 cm^3
• 极化性: 39.715435 Å^3
• 极化表面积: 56.33 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: 0
• Log P: 0.1
• LOG S: -3.27
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4