N-(3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide

• ChemBase编号: 590525
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: S(=O)(=O)(NCCC(=O)N1CC(c2n(ccn2)CCOC)CCC1)C
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H26N4O4S/c1-23-11-10-18-9-7-16-15(18)13-4-3-8-19(12-13)14(20)5-6-17-24(2,21)22/h7,9,13,17H,3-6,8,10-12H2,1-2H3
• InChIKey: UZKVKNOFRKJBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide
• IUPAC传统名: N-(3-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide
• 别名: N-(3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.218031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0078683
• LogD (pH = 7.4): -1.3771424
• Log P: -1.349263
• 摩尔折射率: 90.3411 cm^3
• 极化性: 35.741425 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.33
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7