N-[(4-methanesulfonylphenyl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 575705
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: S(=O)(=O)(c1ccc(CN(C2CC2)Cc2n(ccn2)C)cc1)C
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O2S/c1-18-10-9-17-16(18)12-19(14-5-6-14)11-13-3-7-15(8-4-13)22(2,20)21/h3-4,7-10,14H,5-6,11-12H2,1-2H3
• InChIKey: XSVJGAFNRPPMDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylphenyl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(4-methanesulfonylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(methylsulfonyl)benzyl]cyclopropanamine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.542739
• LogD (pH = 7.4): 1.1037741
• Log P: 1.1233612
• 摩尔折射率: 87.6066 cm^3
• 极化性: 34.475273 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -0.78
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6