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

• ChemBase编号: 789062
• 分子式: C28H29N3O4S
• 平均质量: 503.61256
• 单一同位素质量: 503.18787742
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCc2sc3c(c2)cccc3)CC1)CC1OCCC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C28H29N3O4S/c32-26(29-16-21-15-19-5-1-2-9-24(19)36-21)18-10-12-30(13-11-18)23-8-3-7-22-25(23)28(34)31(27(22)33)17-20-6-4-14-35-20/h1-3,5,7-9,15,18,20H,4,6,10-14,16-17H2,(H,29,32)
• InChIKey: POADIUWPDYELNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6663916
• LogD (pH = 7.4): 3.6665118
• Log P: 3.6665134
• 摩尔折射率: 139.7324 cm^3
• 极化性: 53.57293 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -7.32
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6