3-methyl-5-(4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyridine

• ChemBase编号: 846092
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nnn(c1)CC1CCN(C(=O)c2cc(cnc2)C)CC1)c1cscc1
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCC(CC1)Cn1nnc(c1)c1cscc1
• InChI: InChI=1S/C19H21N5OS/c1-14-8-17(10-20-9-14)19(25)23-5-2-15(3-6-23)11-24-12-18(21-22-24)16-4-7-26-13-16/h4,7-10,12-13,15H,2-3,5-6,11H2,1H3
• InChIKey: FPCSMXJOWSPREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyridine
• IUPAC传统名: 3-methyl-5-(4-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyridine
• 别名: 3-methyl-5-[(4-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)carbonyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.683079
• LogD (pH = 7.4): 2.6977808
• Log P: 2.6979723
• 摩尔折射率: 113.2835 cm^3
• 极化性: 39.411644 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.75
• LOG S: -3.38
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4