N-(1-benzothiophen-2-ylmethyl)-1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase编号: 362611
• 分子式: C29H26N4O3S
• 平均质量: 510.60674
• 单一同位素质量: 510.17256171
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2sc3c(c2)cccc3)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C29H26N4O3S/c34-27(31-16-22-14-20-7-1-2-11-25(20)37-22)21-8-5-13-32(18-21)24-10-3-9-23-26(24)29(36)33(28(23)35)17-19-6-4-12-30-15-19/h1-4,6-7,9-12,14-15,21H,5,8,13,16-18H2,(H,31,34)
• InChIKey: BHUCRLAXMAQVLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 54.927254 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 15.074099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8388374
• LogD (pH = 7.4): 3.9096303
• Log P: 3.9106326
• 摩尔折射率: 143.7794 cm^3

Provided by Chembridge

• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.98