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

• ChemBase编号: 838712
• 分子式: C27H26N4O3S
• 平均质量: 486.58534
• 单一同位素质量: 486.17256171
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC=C)CCC1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: C=CCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C27H26N4O3S/c1-2-13-28-25(32)19-10-7-14-30(15-19)22-12-6-11-20-24(22)27(34)31(26(20)33)16-23-29-21(17-35-23)18-8-4-3-5-9-18/h2-6,8-9,11-12,17,19H,1,7,10,13-16H2,(H,28,32)
• InChIKey: XPBULIPPIFTJJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindol-4-yl}-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-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: 14.9905405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8915966
• LogD (pH = 7.4): 3.8916516
• Log P: 3.8916523
• 摩尔折射率: 136.6618 cm^3
• 极化性: 52.236618 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -7.01
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7