2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 606873
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n12c(nnn1)ccc(C(=O)N1CCC(N3Cc4c(CC3)cccc4)CC1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N6O/c27-20(17-5-6-19-21-22-23-26(19)14-17)24-11-8-18(9-12-24)25-10-7-15-3-1-2-4-16(15)13-25/h1-6,14,18H,7-13H2
• InChIKey: RFMLRFMKZMHLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2423029
• LogD (pH = 7.4): 0.40411988
• Log P: 1.8920928
• 摩尔折射率: 116.3959 cm^3
• 极化性: 38.684772 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: 0.87
• LOG S: -2.59
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2