1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 478531
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: N1(C(=O)Cc2sccc2)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)Cc1cccs1
• InChI: InChI=1S/C22H29N3O2S/c1-27-20-8-6-18(7-9-20)23-11-13-24(14-12-23)19-4-2-10-25(17-19)22(26)16-21-5-3-15-28-21/h3,5-9,15,19H,2,4,10-14,16-17H2,1H3
• InChIKey: DOCMNQVUXTUCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethanone
• 别名: 1-(4-methoxyphenyl)-4-[1-(2-thienylacetyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1058125
• LogD (pH = 7.4): 2.792819
• Log P: 3.2290626
• 摩尔折射率: 114.1132 cm^3
• 极化性: 43.763416 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.34
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4