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

• ChemBase编号: 823696
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2sc(cc2)C)CCC1)C(N)(C)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C17H25N5OS/c1-12-6-7-14(24-12)16(23)21-8-4-5-13(9-21)10-22-11-15(19-20-22)17(2,3)18/h6-7,11,13H,4-5,8-10,18H2,1-3H3
• InChIKey: JLDJBNDTPIMZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-[1-({1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42192742
• LogD (pH = 7.4): 1.0564882
• Log P: 2.397775
• 摩尔折射率: 107.535 cm^3
• 极化性: 36.505703 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.58
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4