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

• ChemBase编号: 622534
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)CNC(=O)OC)CC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C16H27N5O3/c1-19(2)10-11-21-9-6-17-15(21)13-4-7-20(8-5-13)14(22)12-18-16(23)24-3/h6,9,13H,4-5,7-8,10-12H2,1-3H3,(H,18,23)
• InChIKey: UEPQXANBUKELRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.405597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.048446
• LogD (pH = 7.4): -2.0835123
• Log P: -0.5523108
• 摩尔折射率: 90.7939 cm^3
• 极化性: 34.95548 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: -0.16
• LOG S: -2.83
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7