1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 502196
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1nn(cn1)CCC(=O)N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C)CCn1cnnn1
• InChI: InChI=1S/C19H22N6O2/c1-14-2-3-15-12-16(4-5-17(15)21-14)19(27)7-10-24(11-8-19)18(26)6-9-25-13-20-22-23-25/h2-5,12-13,27H,6-11H2,1H3
• InChIKey: QFPYZCWUOQPCSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 4-(2-methylquinolin-6-yl)-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17825146
• LogD (pH = 7.4): -0.038673468
• Log P: -0.036556486
• 摩尔折射率: 112.6735 cm^3
• 极化性: 39.19083 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.57
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4