3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 692383
• 分子式: C23H33N3OS
• 平均质量: 399.59262
• 单一同位素质量: 399.23443369
• SMILES: c1(sc2c(c1)cccc2)CN1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H33N3OS/c1-2-24-13-15-26(16-14-24)23(27)8-7-19-9-11-25(12-10-19)18-21-17-20-5-3-4-6-22(20)28-21/h3-6,17,19H,2,7-16,18H2,1H3
• InChIKey: LGRLGBSIQZYFBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7369126
• LogD (pH = 7.4): 1.114282
• Log P: 3.4737246
• 摩尔折射率: 117.6972 cm^3
• 极化性: 46.94555 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 4.3
• LOG S: -2.73
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5