3-[4-(3-methylphenyl)piperazin-1-yl]-1-[3-(pyridin-2-yl)azetidin-1-yl]propan-1-one

• ChemBase编号: 503868
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)CC(C1)c1ncccc1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C22H28N4O/c1-18-5-4-6-20(15-18)25-13-11-24(12-14-25)10-8-22(27)26-16-19(17-26)21-7-2-3-9-23-21/h2-7,9,15,19H,8,10-14,16-17H2,1H3
• InChIKey: OPIBJINFUDBHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-1-[3-(pyridin-2-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-1-[3-(pyridin-2-yl)azetidin-1-yl]propan-1-one
• 别名: 1-(3-methylphenyl)-4-{3-oxo-3-[3-(2-pyridinyl)-1-azetidinyl]propyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2498323
• LogD (pH = 7.4): 1.5567318
• Log P: 2.4033136
• 摩尔折射率: 108.6983 cm^3
• 极化性: 41.62738 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.37
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5