4-methyl-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pentan-1-one

• ChemBase编号: 598344
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C(=O)CCC(C)C)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CC(CCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C22H35N3O/c1-18(2)10-11-22(26)25-12-6-8-20(17-25)23-13-15-24(16-14-23)21-9-5-4-7-19(21)3/h4-5,7,9,18,20H,6,8,10-17H2,1-3H3
• InChIKey: HOTOVJAQXFJPPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pentan-1-one
• IUPAC传统名: 4-methyl-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pentan-1-one
• 别名: 1-[1-(4-methylpentanoyl)-3-piperidinyl]-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8330582
• LogD (pH = 7.4): 3.5428338
• Log P: 4.0296264
• 摩尔折射率: 109.4569 cm^3
• 极化性: 42.14954 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.93
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4