N-benzyl-N-methyl-3-(1-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}piperidin-4-yl)propanamide

• ChemBase编号: 497009
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)C(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C25H36N4O2/c1-19(2)24-26-14-17-29(24)20(3)25(31)28-15-12-21(13-16-28)10-11-23(30)27(4)18-22-8-6-5-7-9-22/h5-9,14,17,19-21H,10-13,15-16,18H2,1-4H3
• InChIKey: SGSGPKOVWKVFTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-(1-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-benzyl-3-{1-[2-(2-isopropylimidazol-1-yl)propanoyl]piperidin-4-yl}-N-methylpropanamide
• 别名: N-benzyl-3-{1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-piperidinyl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2526727
• LogD (pH = 7.4): 3.0707488
• Log P: 3.2033591
• 摩尔折射率: 123.5319 cm^3
• 极化性: 47.80771 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.9
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7