N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 747608
• 分子式: C20H30N6O3
• 平均质量: 402.4906
• 单一同位素质量: 402.23793885
• SMILES: c12n(nnn1)ccc(C(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC)c2
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccn2c(c1)nnn2)CC1CCCO1
• InChI: InChI=1S/C20H30N6O3/c1-28-12-10-24-7-4-16(5-8-24)14-25(15-18-3-2-11-29-18)20(27)17-6-9-26-19(13-17)21-22-23-26/h6,9,13,16,18H,2-5,7-8,10-12,14-15H2,1H3
• InChIKey: DANZXFYZSOCGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.1458187
• LogD (pH = 7.4): -0.48110026
• Log P: 0.9599454
• 摩尔折射率: 122.5899 cm^3
• 极化性: 41.653606 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.72
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 8