2-ethyl-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]butan-1-one

• ChemBase编号: 414610
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)C(CC)CC)CCC(Oc2cc(CN(Cc3ncc[nH]3)C)ccc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1ncc[nH]1)C)CC
• InChI: InChI=1S/C23H34N4O2/c1-4-19(5-2)23(28)27-13-9-20(10-14-27)29-21-8-6-7-18(15-21)16-26(3)17-22-24-11-12-25-22/h6-8,11-12,15,19-20H,4-5,9-10,13-14,16-17H2,1-3H3,(H,24,25)
• InChIKey: JDRUTVRTOWWUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]butan-1-one
• IUPAC传统名: 2-ethyl-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]butan-1-one
• 别名: (3-{[1-(2-ethylbutanoyl)-4-piperidinyl]oxy}benzyl)(1H-imidazol-2-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7189324
• LogD (pH = 7.4): 2.7403884
• Log P: 2.8225007
• 摩尔折射率: 116.084 cm^3
• 极化性: 45.196968 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.24
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7