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

• ChemBase编号: 328209
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN(CCn4ncnc4)C)ccc3)CC2)sc(cc1)C
• Canonical SMILES: CN(Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(s1)C)CCn1cncn1
• InChI: InChI=1S/C23H29N5O2S/c1-18-6-7-22(31-18)23(29)27-10-8-20(9-11-27)30-21-5-3-4-19(14-21)15-26(2)12-13-28-17-24-16-25-28/h3-7,14,16-17,20H,8-13,15H2,1-2H3
• InChIKey: JQNRXWNPIMOZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl][2-(1H-1,2,4-triazol-1-yl)ethyl]amine
• IUPAC传统名: methyl[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl][2-(1,2,4-triazol-1-yl)ethyl]amine
• 别名: N-methyl-N-[3-({1-[(5-methyl-2-thienyl)carbonyl]-4-piperidinyl}oxy)benzyl]-2-(1H-1,2,4-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3681421
• LogD (pH = 7.4): 2.141832
• Log P: 2.9666498
• 摩尔折射率: 135.5694 cm^3
• 极化性: 46.681847 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.66
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8