2-(4-{4-[(1,1-dioxo-1λ6-thiolan-3-yl)amino]piperidin-1-yl}phenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 598742
• 分子式: C26H35N3O4S
• 平均质量: 485.6388
• 单一同位素质量: 485.23482762
• SMILES: S1(=O)(=O)CC(NC2CCN(c3ccc(CC(=O)NCCc4c(OC)cccc4)cc3)CC2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C26H35N3O4S/c1-33-25-5-3-2-4-21(25)10-14-27-26(30)18-20-6-8-24(9-7-20)29-15-11-22(12-16-29)28-23-13-17-34(31,32)19-23/h2-9,22-23,28H,10-19H2,1H3,(H,27,30)
• InChIKey: XNFYMNSAHVHJHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]piperidin-1-yl}phenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(4-{4-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]piperidin-1-yl}phenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-(4-{4-[(1,1-dioxidotetrahydro-3-thienyl)amino]-1-piperidinyl}phenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.765242
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5489324
• LogD (pH = 7.4): 0.03703845
• Log P: 1.4150763
• 摩尔折射率: 135.0513 cm^3
• 极化性: 52.96967 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -4.82
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8