N-[4-(4-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide

• ChemBase编号: 627775
• 分子式: C27H37N3O3S
• 平均质量: 483.66598
• 单一同位素质量: 483.25556306
• SMILES: S1(=O)(=O)CC(CNC2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC1CCS(=O)(=O)C1)CCCCc1ccccc1
• InChI: InChI=1S/C27H37N3O3S/c31-27(9-5-4-8-22-6-2-1-3-7-22)29-25-10-12-26(13-11-25)30-17-14-24(15-18-30)28-20-23-16-19-34(32,33)21-23/h1-3,6-7,10-13,23-24,28H,4-5,8-9,14-21H2,(H,29,31)
• InChIKey: YDAPJQGPVKUSND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• IUPAC传统名: N-[4-(4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• 别名: N-[4-(4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}-1-piperidinyl)phenyl]-5-phenylpentanamide

理论计算性质

JChem

• Acid pKa: 15.799845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17219736
• LogD (pH = 7.4): 0.7946303
• Log P: 3.0284362
• 摩尔折射率: 139.9791 cm^3
• 极化性: 54.047485 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -6.22
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 10