3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 441931
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CCC2CCN(Cc3c4OCOc4ccc3)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C22H33N3O3/c1-2-23-12-14-25(15-13-23)21(26)7-6-18-8-10-24(11-9-18)16-19-4-3-5-20-22(19)28-17-27-20/h3-5,18H,2,6-17H2,1H3
• InChIKey: LZXLFBSMCGYCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(1,3-benzodioxol-4-ylmethyl)-4-piperidinyl]propanoyl}-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5485964
• LogD (pH = 7.4): 0.774086
• Log P: 2.0884938
• 摩尔折射率: 110.3399 cm^3
• 极化性: 43.215405 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -0.93
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5