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

• ChemBase编号: 524417
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C2CCN(c3nnc(c4c(OC)cccc4)cc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H30N4O2/c1-16-14-26(15-17(2)28-16)18-10-12-25(13-11-18)22-9-8-20(23-24-22)19-6-4-5-7-21(19)27-3/h4-9,16-18H,10-15H2,1-3H3/t16-,17+
• InChIKey: ARXSZQCLHCXDHL-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.51799333
• LogD (pH = 7.4): 2.2846708
• Log P: 2.9951649
• 摩尔折射率: 113.0971 cm^3
• 极化性: 44.18359 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.88
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4