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

• ChemBase编号: 326639
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCC(=O)N(C)C)CC1)CC1CC1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H28N4O2/c1-20(2)16(23)5-6-17(24)21-10-7-15(8-11-21)18-19-9-12-22(18)13-14-3-4-14/h9,12,14-15H,3-8,10-11,13H2,1-2H3
• InChIKey: XCVOWSFYOJAZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide
• 别名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-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): -0.51946586
• LogD (pH = 7.4): 0.13036878
• Log P: 0.16088629
• 摩尔折射率: 92.7986 cm^3
• 极化性: 35.658367 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: 0.11
• LOG S: -3.03
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6