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

• ChemBase编号: 483633
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN(Cc3ncc[nH]3)C)ccc2)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OC1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H30N4O3S/c1-30(20-27-28-13-14-29-27)19-21-5-4-8-25(17-21)34-24-11-15-31(16-12-24)35(32,33)26-10-9-22-6-2-3-7-23(22)18-26/h2-10,13-14,17-18,24H,11-12,15-16,19-20H2,1H3,(H,28,29)
• InChIKey: PMYAMFVTIYUDTO-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.1853158
• LogD (pH = 7.4): 3.2067707
• Log P: 3.288883
• 摩尔折射率: 137.8808 cm^3
• 极化性: 55.31864 Å^3
• 极化表面积: 78.53 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: 6
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.0
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7