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

• ChemBase编号: 397790
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3ncc[nH]3)C)ccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C25H30N4O3/c1-28(18-24-26-12-13-27-24)17-19-4-3-5-23(16-19)32-22-10-14-29(15-11-22)25(30)20-6-8-21(31-2)9-7-20/h3-9,12-13,16,22H,10-11,14-15,17-18H2,1-2H3,(H,26,27)
• InChIKey: LWAGZEHXWJKYFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)[(3-{[1-(4-methoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)[(3-{[1-(4-methoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• 别名: (1H-imidazol-2-ylmethyl)(3-{[1-(4-methoxybenzoyl)-4-piperidinyl]oxy}benzyl)methylamine

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): 1.2827767
• LogD (pH = 7.4): 2.3042321
• Log P: 2.3863444
• 摩尔折射率: 124.8143 cm^3
• 极化性: 47.88057 Å^3
• 极化表面积: 70.69 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: -3.97
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7