4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-{2-[4-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 692177
• 分子式: C25H39N3O4
• 平均质量: 445.59486
• 单一同位素质量: 445.29405674
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C25H39N3O4/c1-18-19(2)23(32-4)8-7-21(18)17-28-14-11-26-25(30)22(28)16-24(29)27-12-9-20(10-13-27)6-5-15-31-3/h7-8,20,22H,5-6,9-17H2,1-4H3,(H,26,30)
• InChIKey: XXXKJQXEWPXNGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-{2-[4-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-{2-[4-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(4-methoxy-2,3-dimethylbenzyl)-3-{2-[4-(3-methoxypropyl)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.119888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2252082
• LogD (pH = 7.4): 2.2504265
• Log P: 2.3073382
• 摩尔折射率: 126.6982 cm^3
• 极化性: 49.02042 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -1.94
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7