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

• ChemBase编号: 594057
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)C(NC(=O)OC)C)CC1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC(CC1)c1nccn1CCCN(C)C)C
• InChI: InChI=1S/C18H31N5O3/c1-14(20-18(25)26-4)17(24)23-11-6-15(7-12-23)16-19-8-13-22(16)10-5-9-21(2)3/h8,13-15H,5-7,9-12H2,1-4H3,(H,20,25)
• InChIKey: UOBPSWZGSKOOEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.36872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0205665
• LogD (pH = 7.4): -2.1951728
• Log P: 0.076413155
• 摩尔折射率: 100.1532 cm^3
• 极化性: 38.623394 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.21
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8