N-(3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide

• ChemBase编号: 724654
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CCNS(=O)(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H28N4O3S/c1-25(23,24)19-8-7-16(22)20-10-3-6-15(13-20)17-18-9-11-21(17)12-14-4-2-5-14/h9,11,14-15,19H,2-8,10,12-13H2,1H3
• InChIKey: KHYIVSCYDAFUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide
• IUPAC传统名: N-(3-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide
• 别名: N-(3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3-oxopropyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.218031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7437816
• LogD (pH = 7.4): -0.10598366
• Log P: -0.07714154
• 摩尔折射率: 95.8406 cm^3
• 极化性: 37.956627 Å^3
• 极化表面积: 84.3 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: 0.52
• LOG S: -2.33
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6