methyl N-[1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-1-oxopropan-2-yl]carbamate

• ChemBase编号: 692955
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)C(NC(=O)OC)C)CC1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC(CC1)c1nccn1CCN(C)C)C
• InChI: InChI=1S/C17H29N5O3/c1-13(19-17(24)25-4)16(23)22-8-5-14(6-9-22)15-18-7-10-21(15)12-11-20(2)3/h7,10,13-14H,5-6,8-9,11-12H2,1-4H3,(H,19,24)
• InChIKey: RGWNLSGOPGERNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.367936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.479682
• LogD (pH = 7.4): -1.514748
• Log P: 0.016453413
• 摩尔折射率: 95.2878 cm^3
• 极化性: 36.78884 Å^3
• 极化表面积: 79.7 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: 0.18
• LOG S: -3.23
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7