4-(2,3-dihydro-1H-inden-2-yl)-3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 468309
• 分子式: C24H34N4O2S
• 平均质量: 442.61736
• 单一同位素质量: 442.24024735
• SMILES: N1(C(CC(=O)N2CCC(N3CCSCC3)CC2)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)N1CCSCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H34N4O2S/c29-23(27-8-5-20(6-9-27)26-11-13-31-14-12-26)17-22-24(30)25-7-10-28(22)21-15-18-3-1-2-4-19(18)16-21/h1-4,20-22H,5-17H2,(H,25,30)
• InChIKey: CHGQMSIUKWZPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(2,3-dihydro-1H-inden-2-yl)-3-{2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.201552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6022403
• LogD (pH = 7.4): -0.43315828
• Log P: 0.9814779
• 摩尔折射率: 126.1261 cm^3
• 极化性: 48.937946 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -1.88
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4