1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 316725
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(Oc2c(C(=O)N3CCCCC3)cccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C24H34N4O2/c1-3-23-25-18(2)21(26-23)17-27-15-11-19(12-16-27)30-22-10-6-5-9-20(22)24(29)28-13-7-4-8-14-28/h5-6,9-10,19H,3-4,7-8,11-17H2,1-2H3,(H,25,26)
• InChIKey: AYDASTXUZMNMGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(1-piperidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 14.463446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.073152415
• LogD (pH = 7.4): 1.9892838
• Log P: 2.4717143
• 摩尔折射率: 120.0901 cm^3
• 极化性: 45.940044 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.33
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5