N-(1-carbamoylcyclopentyl)-4-[(3-hydroxypiperidin-1-yl)sulfonyl]benzamide

• ChemBase编号: 816849
• 分子式: C18H25N3O5S
• 平均质量: 395.4732
• 单一同位素质量: 395.15149192
• SMILES: S(=O)(=O)(N1CC(O)CCC1)c1ccc(C(=O)NC2(C(=O)N)CCCC2)cc1
• Canonical SMILES: OC1CCCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C18H25N3O5S/c19-17(24)18(9-1-2-10-18)20-16(23)13-5-7-15(8-6-13)27(25,26)21-11-3-4-14(22)12-21/h5-8,14,22H,1-4,9-12H2,(H2,19,24)(H,20,23)
• InChIKey: MZQXDBYBYPJNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-4-[(3-hydroxypiperidin-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-4-(3-hydroxypiperidin-1-ylsulfonyl)benzamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-4-[(3-hydroxy-1-piperidinyl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.993861
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.13029724
• LogD (pH = 7.4): 0.13029724
• Log P: 0.13029732
• 摩尔折射率: 99.8477 cm^3
• 极化性: 39.16502 Å^3
• 极化表面积: 129.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.33
• LOG S: -3.11
• 极化表面积: 129.8 Å^2
• 可自由旋转的化学键: 4