1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(3-phenylpyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 386934
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)CN2CC(CC2)c2ccccc2)CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-18-6-5-10-23-22(18)26-14-12-25(13-15-26)21(27)17-24-11-9-20(16-24)19-7-3-2-4-8-19/h2-8,10,20H,9,11-17H2,1H3
• InChIKey: JNCCKLQWABXUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(3-phenylpyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(3-phenylpyrrolidin-1-yl)ethanone
• 别名: 1-(3-methyl-2-pyridinyl)-4-[(3-phenyl-1-pyrrolidinyl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87386113
• LogD (pH = 7.4): 1.9420295
• Log P: 2.8415828
• 摩尔折射率: 109.5423 cm^3
• 极化性: 41.54981 Å^3
• 极化表面积: 39.68 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: 2.55
• LOG S: -4.04
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4