1-{4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 527786
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)CCc2sccc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)CCc1cccs1
• InChI: InChI=1S/C15H21N5OS/c16-10-12-11-20(18-17-12)13-5-7-19(8-6-13)15(21)4-3-14-2-1-9-22-14/h1-2,9,11,13H,3-8,10,16H2
• InChIKey: KAFWKPUHTMCOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-(aminomethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: 1-(1-{1-[3-(2-thienyl)propanoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8909602
• LogD (pH = 7.4): -0.22536281
• Log P: 0.6729607
• 摩尔折射率: 97.3587 cm^3
• 极化性: 33.108135 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.18
• LOG S: -1.83
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5