1-{3-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 314287
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N2CCC(Oc3cc(CN(Cc4ncc[nH]4)C)ccc3)CC2)ccc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C28H33N5O3/c1-31(20-26-29-12-13-30-26)19-21-5-2-8-25(17-21)36-24-10-15-32(16-11-24)28(35)22-6-3-7-23(18-22)33-14-4-9-27(33)34/h2-3,5-8,12-13,17-18,24H,4,9-11,14-16,19-20H2,1H3,(H,29,30)
• InChIKey: XGPHAMFTYOTACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(3-{[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)-1-piperidinyl]carbonyl}phenyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7692274
• LogD (pH = 7.4): 1.7906828
• Log P: 1.8727952
• 摩尔折射率: 139.2253 cm^3
• 极化性: 53.197865 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.98
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 8