3-(2-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-4-(thiophen-2-ylmethyl)piperazin-2-one

• ChemBase编号: 864907
• 分子式: C23H29N3O2S2
• 平均质量: 443.62526
• 单一同位素质量: 443.17011918
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)Sc1ccc(cc1)C)Cc1cccs1
• InChI: InChI=1S/C23H29N3O2S2/c1-17-4-6-18(7-5-17)30-19-8-11-25(12-9-19)22(27)15-21-23(28)24-10-13-26(21)16-20-3-2-14-29-20/h2-7,14,19,21H,8-13,15-16H2,1H3,(H,24,28)
• InChIKey: VZYLQLRNPXFALJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-4-(thiophen-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-(2-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-4-(thiophen-2-ylmethyl)piperazin-2-one
• 别名: 3-(2-{4-[(4-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)-4-(2-thienylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.993253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8583672
• LogD (pH = 7.4): 2.8148737
• Log P: 2.8620427
• 摩尔折射率: 123.8895 cm^3
• 极化性: 47.96721 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.69
• LOG S: -3.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6