N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-methyl-1H-imidazole-4-sulfonamide

• ChemBase编号: 668515
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S(=O)(=O)(c1ncn(c1)C)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4O2S/c1-21-12-18(19-13-21)25(23,24)20-16-7-4-8-22(11-16)17-9-14-5-2-3-6-15(14)10-17/h2-3,5-6,12-13,16-17,20H,4,7-11H2,1H3
• InChIKey: OQMYXXLFLUSQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-methyl-1H-imidazole-4-sulfonamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-methylimidazole-4-sulfonamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-1-methyl-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.709755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15794773
• LogD (pH = 7.4): 1.5524555
• Log P: 1.828468
• 摩尔折射率: 98.8553 cm^3
• 极化性: 38.438465 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.07
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3