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

• ChemBase编号: 400130
• 分子式: C27H28N4O4S
• 平均质量: 504.60062
• 单一同位素质量: 504.1831264
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2nc3c(s2)cccc3)CCC1)CC1OCCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C27H28N4O4S/c32-25(28-14-23-29-20-9-1-2-11-22(20)36-23)17-6-4-12-30(15-17)21-10-3-8-19-24(21)27(34)31(26(19)33)16-18-7-5-13-35-18/h1-3,8-11,17-18H,4-7,12-16H2,(H,28,32)
• InChIKey: YHWQSKYZVZJOQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.187311
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.027259
• LogD (pH = 7.4): 3.0273473
• Log P: 3.027349
• 摩尔折射率: 136.8519 cm^3
• 极化性: 52.719856 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -6.31
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6