6-methyl-5-[5-(1-methyl-4-phenylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 583502
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(nc(C2(CCN(CC2)C)c2ccccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CN1CCC(CC1)(c1onc(n1)c1c(C)ncc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-16-20(19-8-11-24-14-17(19)15-25-16)21-26-22(29-27-21)23(9-12-28(2)13-10-23)18-6-4-3-5-7-18/h3-7,15,24H,8-14H2,1-2H3
• InChIKey: KUKZFJYFNZVTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(1-methyl-4-phenylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(1-methyl-4-phenylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(1-methyl-4-phenyl-4-piperidinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9810436
• LogD (pH = 7.4): 0.3561121
• Log P: 3.0510993
• 摩尔折射率: 136.3348 cm^3
• 极化性: 44.188663 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.78
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3