{[3-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 774286
• 分子式: C30H31FN4O2
• 平均质量: 498.5911432
• 单一同位素质量: 498.24310447
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3ncc[nH]3)C)ccc2)CC1)c1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C30H31FN4O2/c1-34(21-29-32-14-15-33-29)20-22-4-2-7-28(18-22)37-27-12-16-35(17-13-27)30(36)24-10-8-23(9-11-24)25-5-3-6-26(31)19-25/h2-11,14-15,18-19,27H,12-13,16-17,20-21H2,1H3,(H,32,33)
• InChIKey: PDVFEGQSJUVDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[3-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[3-({1-[(3'-fluoro-4-biphenylyl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

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): 3.2303753
• LogD (pH = 7.4): 4.2518306
• Log P: 4.333943
• 摩尔折射率: 143.7037 cm^3
• 极化性: 55.966022 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 3.62
• LOG S: -6.38
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8