1-(1-{2-[4-(methylsulfanyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 316634
• 分子式: C27H30N4O4S
• 平均质量: 506.6165
• 单一同位素质量: 506.19877646
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(C(=O)N)CCC2)CC1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)N1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C27H30N4O4S/c1-36-20-9-7-19(8-10-20)31-26(34)21-5-2-6-22(23(21)27(31)35)29-14-11-17(12-15-29)25(33)30-13-3-4-18(16-30)24(28)32/h2,5-10,17-18H,3-4,11-16H2,1H3,(H2,28,32)
• InChIKey: HTBXIVWAZPVJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-[4-(methylsulfanyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-{2-[4-(methylsulfanyl)phenyl]-1,3-dioxoisoindol-4-yl}piperidine-4-carbonyl)piperidine-3-carboxamide
• 别名: 1-[(1-{2-[4-(methylthio)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinyl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.205622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4468625
• LogD (pH = 7.4): 2.4469135
• Log P: 2.4469142
• 摩尔折射率: 141.2242 cm^3
• 极化性: 53.194366 Å^3
• 极化表面积: 104.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.77
• 极化表面积: 104.02 Å^2
• 可自由旋转的化学键: 4