N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 605310
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12n(nnn1)ccc(C(=O)N(CC1CN(CCC1)CC)C)c2
• Canonical SMILES: CCN1CCCC(C1)CN(C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C15H22N6O/c1-3-20-7-4-5-12(11-20)10-19(2)15(22)13-6-8-21-14(9-13)16-17-18-21/h6,8-9,12H,3-5,7,10-11H2,1-2H3
• InChIKey: KRJJDMLACBJOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methyltetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -2.2584574
• LogD (pH = 7.4): -0.71110404
• Log P: 0.9866966
• 摩尔折射率: 97.9415 cm^3
• 极化性: 31.760008 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
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: -0.11
• LOG S: -2.62
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5