N-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 785514
• 分子式: C13H24N4O3S
• 平均质量: 316.41966
• 单一同位素质量: 316.15691165
• SMILES: S(=O)(=O)(NC1CCN(Cc2n(ccn2)CCOC)CC1)C
• Canonical SMILES: COCCn1ccnc1CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C13H24N4O3S/c1-20-10-9-17-8-5-14-13(17)11-16-6-3-12(4-7-16)15-21(2,18)19/h5,8,12,15H,3-4,6-7,9-11H2,1-2H3
• InChIKey: VDCPWHMWJIXENY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2369745
• LogD (pH = 7.4): -1.4648108
• Log P: -1.4288973
• 摩尔折射率: 81.2493 cm^3
• 极化性: 32.330643 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -1.34
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6