(1H-imidazol-2-ylmethyl)(methyl)[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine

• ChemBase编号: 362237
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN(Cc4ncc[nH]4)C)ccc3)CC2)sc(cc1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C23H28N4O2S/c1-17-6-7-21(30-17)23(28)27-12-8-19(9-13-27)29-20-5-3-4-18(14-20)15-26(2)16-22-24-10-11-25-22/h3-7,10-11,14,19H,8-9,12-13,15-16H2,1-2H3,(H,24,25)
• InChIKey: WREUTFBMMLOCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl)[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl)[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• 别名: (1H-imidazol-2-ylmethyl)methyl[3-({1-[(5-methyl-2-thienyl)carbonyl]-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): 1.9991903
• LogD (pH = 7.4): 3.0206456
• Log P: 3.102758
• 摩尔折射率: 120.2973 cm^3
• 极化性: 45.79681 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: 1.85
• LOG S: -4.43
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7