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

• ChemBase编号: 650089
• 分子式: C25H33N3O2S
• 平均质量: 439.61342
• 单一同位素质量: 439.22934831
• SMILES: N1(C(=O)Cc2cscc2)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)Cc1cscc1
• InChI: InChI=1S/C25H33N3O2S/c29-24(27-14-12-26(13-15-27)18-21-5-2-1-3-6-21)9-8-22-7-4-11-28(19-22)25(30)17-23-10-16-31-20-23/h1-3,5-6,10,16,20,22H,4,7-9,11-15,17-19H2
• InChIKey: VIIQLPCJKGJQIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.66
• LOG S: -3.39
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 125.8463 cm^3
• 极化性: 48.676056 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4152634
• LogD (pH = 7.4): 2.8491158
• Log P: 3.0280824