6-methyl-5-{5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 847391
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(nc(on1)c1ccc(CN2CCCCC2)cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc(cc1)CN1CCCCC1)CCNC2
• InChI: InChI=1S/C23H27N5O/c1-16-21(20-9-10-24-13-19(20)14-25-16)22-26-23(29-27-22)18-7-5-17(6-8-18)15-28-11-3-2-4-12-28/h5-8,14,24H,2-4,9-13,15H2,1H3
• InChIKey: BDBQQDAKVSDERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[4-(1-piperidinylmethyl)phenyl]-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): -3.016866
• LogD (pH = 7.4): 0.11986394
• Log P: 3.4504855
• 摩尔折射率: 136.8637 cm^3
• 极化性: 44.96876 Å^3
• 极化表面积: 67.08 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: 2.97
• LOG S: -3.56
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4