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

• ChemBase编号: 374306
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(=O)(c1c(OC2CCN(C(=O)COC)CC2)cccc1)N1CCN(CC1)C(C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H33N3O4/c1-17(2)23-12-14-25(15-13-23)22(27)19-6-4-5-7-20(19)29-18-8-10-24(11-9-18)21(26)16-28-3/h4-7,17-18H,8-16H2,1-3H3
• InChIKey: PFSJBILNPPAEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{2-[4-(propan-2-yl)piperazine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(4-isopropylpiperazine-1-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethanone
• 别名: 1-isopropyl-4-(2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9906185
• LogD (pH = 7.4): 0.5570974
• Log P: 0.81364846
• 摩尔折射率: 112.7862 cm^3
• 极化性: 43.444798 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.23
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4