5-methyl-1-(2-methylphenyl)-4-[2-(1-propylpiperidin-4-yl)acetyl]piperazin-2-one

• ChemBase编号: 833645
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CN(C(=O)CC2CCN(CC2)CCC)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C22H33N3O2/c1-4-11-23-12-9-19(10-13-23)14-21(26)24-16-22(27)25(15-18(24)3)20-8-6-5-7-17(20)2/h5-8,18-19H,4,9-16H2,1-3H3
• InChIKey: STXHRVGMRNUTCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(2-methylphenyl)-4-[2-(1-propylpiperidin-4-yl)acetyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(2-methylphenyl)-4-[2-(1-propylpiperidin-4-yl)acetyl]piperazin-2-one
• 别名: 5-methyl-1-(2-methylphenyl)-4-[(1-propyl-4-piperidinyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.289661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.83408517
• LogD (pH = 7.4): 0.5640085
• Log P: 2.5064442
• 摩尔折射率: 108.8021 cm^3
• 极化性: 42.190506 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.76
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5