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

• ChemBase编号: 593653
• 分子式: C19H28F2N2O2
• 平均质量: 354.4346264
• 单一同位素质量: 354.21188459
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)F)F
• InChI: InChI=1S/C19H28F2N2O2/c1-13-10-23(11-14(2)25-13)15-6-8-22(9-7-15)12-16-18(24-3)5-4-17(20)19(16)21/h4-5,13-15H,6-12H2,1-3H3/t13-,14+
• InChIKey: ZLXVRIFPWWTZPI-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46107888
• LogD (pH = 7.4): 1.4468983
• Log P: 2.683831
• 摩尔折射率: 94.8599 cm^3
• 极化性: 36.57142 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.11
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4