1-(4-phenylpiperazin-1-yl)-3-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 593970
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: N1(C(=O)Cc2cscc2)CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C24H31N3O2S/c28-23(27-15-13-25(14-16-27)22-4-2-1-3-5-22)7-6-20-8-11-26(12-9-20)24(29)18-21-10-17-30-19-21/h1-5,10,17,19-20H,6-9,11-16,18H2
• InChIKey: JAOBFZJCWFJLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylpiperazin-1-yl)-3-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(4-phenylpiperazin-1-yl)-3-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}propan-1-one
• 别名: 1-phenyl-4-{3-[1-(3-thienylacetyl)-4-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1131287
• LogD (pH = 7.4): 3.1167295
• Log P: 3.1167758
• 摩尔折射率: 121.8092 cm^3
• 极化性: 46.45317 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.79
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6