N-(2H-1,3-benzodioxol-5-ylmethyl)-1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase编号: 821729
• 分子式: C32H28N4O5S
• 平均质量: 580.65352
• 单一同位素质量: 580.17804102
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2cc3c(OCO3)cc2)CCC1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)c1ccccc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H28N4O5S/c37-30(33-15-20-11-12-26-27(14-20)41-19-40-26)22-8-5-13-35(16-22)25-10-4-9-23-29(25)32(39)36(31(23)38)17-28-34-24(18-42-28)21-6-2-1-3-7-21/h1-4,6-7,9-12,14,18,22H,5,8,13,15-17,19H2,(H,33,37)
• InChIKey: HMSKGGLHXHRFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindol-4-yl}piperidine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.689899
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.5080533
• LogD (pH = 7.4): 4.5081086
• Log P: 4.508109
• 摩尔折射率: 157.8786 cm^3
• 极化性: 60.863205 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.36
• LOG S: -7.29
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 7