dimethyl[({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)sulfamoyl]amine

• ChemBase编号: 853131
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CNS(=O)(=O)N(C)C)CCC1
• Canonical SMILES: Cn1c(CN2CCCC(C2)CNS(=O)(=O)N(C)C)nc2c1cccc2
• InChI: InChI=1S/C17H27N5O2S/c1-20(2)25(23,24)18-11-14-7-6-10-22(12-14)13-17-19-15-8-4-5-9-16(15)21(17)3/h4-5,8-9,14,18H,6-7,10-13H2,1-3H3
• InChIKey: JCDQLQZXDRUGBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)sulfamoyl]amine
• IUPAC传统名: dimethyl[({1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)sulfamoyl]amine
• 别名: N,N-dimethyl-N'-({1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methyl)sulfamide

理论计算性质

JChem

• Acid pKa: 11.46771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8949101
• LogD (pH = 7.4): 0.3968729
• Log P: 0.5162617
• 摩尔折射率: 99.4488 cm^3
• 极化性: 40.60855 Å^3
• 极化表面积: 70.47 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: 7
• 质子供体: 1
• Log P: 0.89
• LOG S: -3.72
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4