2-(2,5-dimethylphenyl)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 740307
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: C(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)Cc1c(ccc(c1)C)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)Cc1cc(C)ccc1C)C
• InChI: InChI=1S/C22H35N3O/c1-17-5-6-18(2)21(15-17)16-22(26)25-9-7-20(8-10-25)19(3)24-13-11-23(4)12-14-24/h5-6,15,19-20H,7-14,16H2,1-4H3
• InChIKey: AFGFCDLUBKYIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-(1-{1-[(2,5-dimethylphenyl)acetyl]-4-piperidinyl}ethyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.305282
• LogD (pH = 7.4): 1.1091392
• Log P: 3.029348
• 摩尔折射率: 109.8016 cm^3
• 极化性: 42.463036 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.07
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4