(2R,6S)-4-[1-(2,3-difluoro-4-methoxybenzoyl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase编号: 708979
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: c1(C(=O)N2CCC(N3C[C@H](O[C@H](C3)C)C)CC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H26F2N2O3/c1-12-10-23(11-13(2)26-12)14-6-8-22(9-7-14)19(24)15-4-5-16(25-3)18(21)17(15)20/h4-5,12-14H,6-11H2,1-3H3/t12-,13+
• InChIKey: ITBXETSSJDYTJF-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[1-(2,3-difluoro-4-methoxybenzoyl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[1-(2,3-difluoro-4-methoxybenzoyl)piperidin-4-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-[1-(2,3-difluoro-4-methoxybenzoyl)-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): -0.3798934
• LogD (pH = 7.4): 1.3781759
• Log P: 2.0404265
• 摩尔折射率: 95.189 cm^3
• 极化性: 36.11788 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.32
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3