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

• ChemBase编号: 395603
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(NC(=O)OC)C)CC1)CC1CC1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC(CC1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C17H26N4O3/c1-12(19-17(23)24-2)16(22)20-8-5-14(6-9-20)15-18-7-10-21(15)11-13-3-4-13/h7,10,12-14H,3-6,8-9,11H2,1-2H3,(H,19,23)
• InChIKey: IUXWONFLBVUENO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.368501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09803408
• LogD (pH = 7.4): 0.7478682
• Log P: 0.7783862
• 摩尔折射率: 89.2107 cm^3
• 极化性: 34.542065 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.43
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6