N-[3-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-oxopropyl]methanesulfonamide

• ChemBase编号: 610162
• 分子式: C16H29N5O3S
• 平均质量: 371.49816
• 单一同位素质量: 371.19911081
• SMILES: c1(C2CN(C(=O)CCNS(=O)(=O)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CCNS(=O)(=O)C)C
• InChI: InChI=1S/C16H29N5O3S/c1-19(2)11-12-20-10-8-17-16(20)14-5-4-9-21(13-14)15(22)6-7-18-25(3,23)24/h8,10,14,18H,4-7,9,11-13H2,1-3H3
• InChIKey: WHWILJAXWMOAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-oxopropyl]methanesulfonamide
• IUPAC传统名: N-[3-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-oxopropyl]methanesulfonamide
• 别名: N-[3-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-oxopropyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.220175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.768381
• LogD (pH = 7.4): -2.812915
• Log P: -1.283643
• 摩尔折射率: 97.3167 cm^3
• 极化性: 38.37003 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.54
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7