dimethyl[({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)sulfamoyl]amine

• ChemBase编号: 440300
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc(ccc2)C)CCC1)N(C)C
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H26N4O2S/c1-13-6-4-8-15(17-13)12-19-9-5-7-14(11-19)10-16-22(20,21)18(2)3/h4,6,8,14,16H,5,7,9-12H2,1-3H3
• InChIKey: SGRGHGCLMWKDNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)sulfamoyl]amine
• IUPAC传统名: dimethyl[({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)sulfamoyl]amine
• 别名: N,N-dimethyl-N'-({1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methyl)sulfamide

理论计算性质

JChem

• Acid pKa: 11.467725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5790784
• LogD (pH = 7.4): -0.21678844
• Log P: -0.07166937
• 摩尔折射率: 88.227 cm^3
• 极化性: 35.40462 Å^3
• 极化表面积: 65.54 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.99
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4