S-[4-(3-cyanopiperidine-1-carbonyl)phenyl]-3-hydroxypropane-1-sulfonamido

• ChemBase编号: 700754
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(C#N)CCC2)cc1)NCCCO
• Canonical SMILES: OCCCNS(=O)(=O)c1ccc(cc1)C(=O)N1CCCC(C1)C#N
• InChI: InChI=1S/C16H21N3O4S/c17-11-13-3-1-9-19(12-13)16(21)14-4-6-15(7-5-14)24(22,23)18-8-2-10-20/h4-7,13,18,20H,1-3,8-10,12H2
• InChIKey: QRRQYFJBKAJUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-[4-(3-cyanopiperidine-1-carbonyl)phenyl]-3-hydroxypropane-1-sulfonamido
• IUPAC传统名: S-[4-(3-cyanopiperidine-1-carbonyl)phenyl]-3-hydroxypropane-1-sulfonamido
• 别名: 4-[(3-cyano-1-piperidinyl)carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.891511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24224593
• LogD (pH = 7.4): -0.24346876
• Log P: -0.24223022
• 摩尔折射率: 90.3493 cm^3
• 极化性: 34.824467 Å^3
• 极化表面积: 110.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.57
• 极化表面积: 110.5 Å^2
• 可自由旋转的化学键: 5