3-(2H-1,3-benzodioxol-5-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 695911
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-16-3-2-8-22-18(16)14-23-9-11-24(12-10-23)21(25)7-5-17-4-6-19-20(13-17)27-15-26-19/h2-4,6,8,13H,5,7,9-12,14-15H2,1H3
• InChIKey: CTMLHILYJDLOIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.696345
• LogD (pH = 7.4): 2.25327
• Log P: 2.2680192
• 摩尔折射率: 102.3739 cm^3
• 极化性: 39.987617 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.47
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5