1-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 578019
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CN1CCCC1=O
• InChI: InChI=1S/C19H28N4O2/c24-17-7-3-10-22(17)14-18(25)21-9-2-6-16(13-21)19-20-8-11-23(19)12-15-4-1-5-15/h8,11,15-16H,1-7,9-10,12-14H2
• InChIKey: DKTPOXHTEVDMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.472183
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.025153281
• LogD (pH = 7.4): 0.6127023
• Log P: 0.6414859
• 摩尔折射率: 95.3322 cm^3
• 极化性: 36.773468 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.49
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5