2-(3-methyl-3-phenylpiperidin-1-yl)-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 440440
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)CN2CC(c3ccccc3)(CCC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H29N3O/c1-19(17-7-4-3-5-8-17)9-6-10-21(16-19)15-18(23)22-13-11-20(2)12-14-22/h3-5,7-8H,6,9-16H2,1-2H3
• InChIKey: KFHCJUCRNWOOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-3-phenylpiperidin-1-yl)-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-(3-methyl-3-phenylpiperidin-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
• 别名: 1-methyl-4-[(3-methyl-3-phenylpiperidin-1-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6787853
• LogD (pH = 7.4): 1.1929338
• Log P: 1.8828256
• 摩尔折射率: 94.8451 cm^3
• 极化性: 37.007484 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.15
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3