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

• ChemBase编号: 541131
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)C2CCN(C(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCN(CC1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C21H29N3O5/c1-28-15-19(25)22-9-7-16(8-10-22)20(26)23-11-13-24(14-12-23)21(27)17-5-3-4-6-18(17)29-2/h3-6,16H,7-15H2,1-2H3
• InChIKey: DORJTRSYHWHANE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27302092
• LogD (pH = 7.4): -0.2730205
• Log P: -0.27302048
• 摩尔折射率: 108.1652 cm^3
• 极化性: 41.334347 Å^3
• 极化表面积: 79.39 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: -0.15
• LOG S: -3.32
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5