4-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 484047
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H30N4O2/c1-21(2)17(24)8-9-18(25)22-11-4-7-16(14-22)19-20-10-12-23(19)13-15-5-3-6-15/h10,12,15-16H,3-9,11,13-14H2,1-2H3
• InChIKey: XTTNEBLLUVFDQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide
• 别名: 4-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.094723046
• LogD (pH = 7.4): 0.7325788
• Log P: 0.76136243
• 摩尔折射率: 97.2456 cm^3
• 极化性: 37.495712 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.35
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6