3-{3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-ethoxypyridine

• ChemBase编号: 641411
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CC(Cn2nnc(c2)C2CC2)CCC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC(C1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C19H25N5O2/c1-2-26-18-16(6-3-9-20-18)19(25)23-10-4-5-14(11-23)12-24-13-17(21-22-24)15-7-8-15/h3,6,9,13-15H,2,4-5,7-8,10-12H2,1H3
• InChIKey: IQNHRSDVAMHCHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1172874
• LogD (pH = 7.4): 2.1173499
• Log P: 2.1173506
• 摩尔折射率: 109.7895 cm^3
• 极化性: 37.219288 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.48
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8