N-[1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-1-oxopropan-2-yl]propanamide

• ChemBase编号: 349544
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)C(NC(=O)CC)C)CC1
• Canonical SMILES: CCC(=O)NC(C(=O)N1CCC(CC1)c1nccn1CCCN(C)C)C
• InChI: InChI=1S/C19H33N5O2/c1-5-17(25)21-15(2)19(26)24-12-7-16(8-13-24)18-20-9-14-23(18)11-6-10-22(3)4/h9,14-16H,5-8,10-13H2,1-4H3,(H,21,25)
• InChIKey: VGSOCSQSJXESPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-1-oxopropan-2-yl]propanamide
• IUPAC传统名: N-[1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-1-oxopropan-2-yl]propanamide
• 别名: N-[2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-1-methyl-2-oxoethyl]propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.746712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9393184
• LogD (pH = 7.4): -2.1139178
• Log P: 0.15765786
• 摩尔折射率: 103.1565 cm^3
• 极化性: 39.74799 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.17
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8