3-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 547128
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C24H34N4O3/c1-30-21-7-5-20(6-8-21)28-15-12-25-23(28)18-27-13-10-19(11-14-27)4-9-24(29)26-17-22-3-2-16-31-22/h5-8,12,15,19,22H,2-4,9-11,13-14,16-18H2,1H3,(H,26,29)
• InChIKey: IZVAMMKNYHAMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.668055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0755359
• LogD (pH = 7.4): 1.7108927
• Log P: 2.1349056
• 摩尔折射率: 130.8709 cm^3
• 极化性: 47.677288 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.5
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8