(2R,6S)-4-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine

• ChemBase编号: 329043
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1c(noc1CN1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H30N4O3/c1-15-12-25(13-16(2)27-15)18-8-10-24(11-9-18)14-20-22-21(23-28-20)17-4-6-19(26-3)7-5-17/h4-7,15-16,18H,8-14H2,1-3H3/t15-,16+
• InChIKey: BVQMMWQQIANTDR-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.620629
• LogD (pH = 7.4): 1.4625301
• Log P: 2.6138194
• 摩尔折射率: 119.7813 cm^3
• 极化性: 42.61483 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.45
• LOG S: -1.59
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 4