(1H-imidazol-2-ylmethyl)(methyl)[(3-{[1-(naphthalene-1-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine

• ChemBase编号: 418394
• 分子式: C28H30N4O2
• 平均质量: 454.5634
• 单一同位素质量: 454.23687622
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3ncc[nH]3)C)ccc2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C28H30N4O2/c1-31(20-27-29-14-15-30-27)19-21-6-4-9-24(18-21)34-23-12-16-32(17-13-23)28(33)26-11-5-8-22-7-2-3-10-25(22)26/h2-11,14-15,18,23H,12-13,16-17,19-20H2,1H3,(H,29,30)
• InChIKey: QXCYFSPSHSWREM-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.4299247
• LogD (pH = 7.4): 3.4513803
• Log P: 3.5334926
• 摩尔折射率: 134.8013 cm^3
• 极化性: 52.90891 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.21
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7