N-[(2R)-1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-1-oxobutan-2-yl]acetamide

• ChemBase编号: 712121
• 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@H](NC(=O)C)CC)CC1
• Canonical SMILES: CC[C@H](C(=O)N1CCC(CC1)c1nccn1CCCN(C)C)NC(=O)C
• InChI: InChI=1S/C19H33N5O2/c1-5-17(21-15(2)25)19(26)24-12-7-16(8-13-24)18-20-9-14-23(18)11-6-10-22(3)4/h9,14,16-17H,5-8,10-13H2,1-4H3,(H,21,25)/t17-/m1/s1
• InChIKey: UDRVISOZZOGELG-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2R)-1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-1-oxobutan-2-yl]acetamide
• 别名: N-{(1R)-1-[(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.738014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.117332
• LogD (pH = 7.4): -2.291931
• Log P: -0.02035559
• 摩尔折射率: 103.0536 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