N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 657765
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)cn2c(nnn2)cc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccc2n(c1)nnn2)CCc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-24-12-10-18(11-13-24)25(14-9-16-5-3-2-4-6-16)20(27)17-7-8-19-21-22-23-26(19)15-17/h2-8,15,18H,9-14H2,1H3
• InChIKey: UNGHGHFABITPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)tetrazolo[1,5-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.65781033
• LogD (pH = 7.4): 1.1063056
• Log P: 2.1408656
• 摩尔折射率: 117.8413 cm^3
• 极化性: 39.49038 Å^3
• 极化表面积: 66.63 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: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.98
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5