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

• ChemBase编号: 552502
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)Sc1cccc(c1)C)Cc1cocc1
• InChI: InChI=1S/C23H29N3O3S/c1-17-3-2-4-20(13-17)30-19-5-9-25(10-6-19)22(27)14-21-23(28)24-8-11-26(21)15-18-7-12-29-16-18/h2-4,7,12-13,16,19,21H,5-6,8-11,14-15H2,1H3,(H,24,28)
• InChIKey: WNCCGIXQXKOLDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.677801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5377481
• LogD (pH = 7.4): 2.0756042
• Log P: 2.0894067
• 摩尔折射率: 119.513 cm^3
• 极化性: 46.181316 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -2.18
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6