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

• ChemBase编号: 540726
• 分子式: C26H35N3O3S
• 平均质量: 469.6394
• 单一同位素质量: 469.239913
• SMILES: S1(=O)(=O)CC(CNC2CCN(c3cc(NC(=O)CCCc4ccccc4)ccc3)CC2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCC1CCS(=O)(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C26H35N3O3S/c30-26(11-4-8-21-6-2-1-3-7-21)28-24-9-5-10-25(18-24)29-15-12-23(13-16-29)27-19-22-14-17-33(31,32)20-22/h1-3,5-7,9-10,18,22-23,27H,4,8,11-17,19-20H2,(H,28,30)
• InChIKey: IJHKUXNWRNTETH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6134294
• LogD (pH = 7.4): 0.35010543
• Log P: 2.5838675
• 摩尔折射率: 135.3781 cm^3
• 极化性: 52.28229 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -5.83
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 9