N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 348987
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n12c(nnn1)ccc(c2)C(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(C(=O)c1ccc2n(c1)nnn2)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-23(18(26)16-8-9-17-20-21-22-25(17)14-16)15-19(10-4-2-5-11-19)24-12-6-3-7-13-24/h8-9,14H,2-7,10-13,15H2,1H3
• InChIKey: ZLYMUCLJPKPKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• 别名: N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}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): -0.6855595
• LogD (pH = 7.4): 0.6191215
• Log P: 2.6929748
• 摩尔折射率: 114.0875 cm^3
• 极化性: 38.38404 Å^3
• 极化表面积: 66.63 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.2
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4