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

• ChemBase编号: 468297
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: C(=O)(N1CCN(c2ncccc2)CC1)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H30N4O4/c1-31-18-23(29)27-12-9-21(10-13-27)32-20-7-5-19(6-8-20)24(30)28-16-14-26(15-17-28)22-4-2-3-11-25-22/h2-8,11,21H,9-10,12-18H2,1H3
• InChIKey: ACGMUHTYUHNJGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.44113508
• LogD (pH = 7.4): 1.266235
• Log P: 1.3081708
• 摩尔折射率: 122.2739 cm^3
• 极化性: 46.235973 Å^3
• 极化表面积: 75.21 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: 0.2
• LOG S: -3.31
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5