N-cyclopentyl-4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-4-oxobutanamide

• ChemBase编号: 544026
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1(c(ncc1)C)CCC1CCN(C(=O)CCC(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1ccnc1C)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C20H32N4O2/c1-16-21-11-15-23(16)12-8-17-9-13-24(14-10-17)20(26)7-6-19(25)22-18-4-2-3-5-18/h11,15,17-18H,2-10,12-14H2,1H3,(H,22,25)
• InChIKey: CULXSTBTTJXFKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-4-oxobutanamide
• 别名: N-cyclopentyl-4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.821468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13418216
• LogD (pH = 7.4): 0.6336539
• Log P: 0.8787308
• 摩尔折射率: 101.5939 cm^3
• 极化性: 39.259277 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.03
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7