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

• ChemBase编号: 339381
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O3/c1-16-5-7-18(8-6-16)21-10-12-22(13-11-21)20(25)17-4-3-9-23(14-17)19(24)15-26-2/h5-8,17H,3-4,9-15H2,1-2H3
• InChIKey: IVXLILHWSGRHOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-{[1-(methoxyacetyl)-3-piperidinyl]carbonyl}-4-(4-methylphenyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3543622
• LogD (pH = 7.4): 1.3639079
• Log P: 1.3640311
• 摩尔折射率: 102.146 cm^3
• 极化性: 38.833366 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.91
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4