2-(1,4-dimethylpiperazin-2-yl)-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 713794
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(CC1N(CCN(C1)C)C)N1CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CC1CN(C)CCN1C)CCc1ccccc1
• InChI: InChI=1S/C22H35N3O2/c1-23-14-15-24(2)20(17-23)16-21(27)25-12-10-22(18-26,11-13-25)9-8-19-6-4-3-5-7-19/h3-7,20,26H,8-18H2,1-2H3
• InChIKey: BPEXCXBQQXILSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethanone
• 别名: [1-[(1,4-dimethyl-2-piperazinyl)acetyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2687082
• LogD (pH = 7.4): 0.47842252
• Log P: 1.6320642
• 摩尔折射率: 110.3454 cm^3
• 极化性: 43.145863 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.47
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6