4-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 321471
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c12n(nnn1)ccc(C(=O)N1CCC(N3CCSCC3)CC1)c2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C15H20N6OS/c22-15(12-1-6-21-14(11-12)16-17-18-21)20-4-2-13(3-5-20)19-7-9-23-10-8-19/h1,6,11,13H,2-5,7-10H2
• InChIKey: JNVVZDJGHDORBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)thiomorpholine
• 别名: 7-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4068525
• LogD (pH = 7.4): -0.6600815
• Log P: 0.4888899
• 摩尔折射率: 103.8338 cm^3
• 极化性: 34.107594 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.47
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2