N-[(3S)-1-benzylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

• ChemBase编号: 466628
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12n(ccc(c1)C(=O)N[C@@H]1CN(Cc3ccccc3)CCC1)cnn2
• Canonical SMILES: O=C(c1ccn2c(c1)nnc2)N[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O/c25-19(16-8-10-24-14-20-22-18(24)11-16)21-17-7-4-9-23(13-17)12-15-5-2-1-3-6-15/h1-3,5-6,8,10-11,14,17H,4,7,9,12-13H2,(H,21,25)/t17-/m0/s1
• InChIKey: JRUJWJUXHHZMCZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• 别名: N-[(3S)-1-benzylpiperidin-3-yl][1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.802009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2724926
• LogD (pH = 7.4): 0.4748849
• Log P: 1.0820963
• 摩尔折射率: 99.9706 cm^3
• 极化性: 36.680473 Å^3
• 极化表面积: 62.53 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: 1.45
• LOG S: -2.88
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4