N-benzyl-N-butyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase编号: 367316
• 分子式: C29H32N4O3S
• 平均质量: 516.65438
• 单一同位素质量: 516.2195119
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)CCCC)CCC1)Cc1nccs1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C29H32N4O3S/c1-2-3-15-32(18-21-9-5-4-6-10-21)27(34)22-11-8-16-31(19-22)24-13-7-12-23-26(24)29(36)33(28(23)35)20-25-30-14-17-37-25/h4-7,9-10,12-14,17,22H,2-3,8,11,15-16,18-20H2,1H3
• InChIKey: DVYBKLFIKRJXOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-butyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-N-butyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)isoindol-4-yl]piperidine-3-carboxamide
• 别名: N-benzyl-N-butyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3991475
• LogD (pH = 7.4): 4.399372
• Log P: 4.399375
• 摩尔折射率: 146.1178 cm^3
• 极化性: 54.818947 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.47
• LOG S: -6.5
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7