6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 484624
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C24H33N3O4/c1-24(2)16-19(28)15-22(31-24)23(29)27-10-6-7-18(17-27)25-11-13-26(14-12-25)20-8-4-5-9-21(20)30-3/h4-5,8-9,15,18H,6-7,10-14,16-17H2,1-3H3
• InChIKey: DLCGYCKAFGWQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 18.373547
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0619085
• LogD (pH = 7.4): 2.1550813
• Log P: 2.2235615
• 摩尔折射率: 121.9317 cm^3
• 极化性: 46.37312 Å^3
• 极化表面积: 62.32 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: 2.57
• LOG S: -3.08
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3