1-(3,5-difluoropyridine-2-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 749526
• 分子式: C18H25F2N3O3
• 平均质量: 369.4062064
• 单一同位素质量: 369.18639812
• SMILES: c1(C(=O)N2CC(C(CC2)(CN2CCOCC2)O)(C)C)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C18H25F2N3O3/c1-17(2)11-23(16(24)15-14(20)9-13(19)10-21-15)4-3-18(17,25)12-22-5-7-26-8-6-22/h9-10,25H,3-8,11-12H2,1-2H3
• InChIKey: RCOAHEQQBCDVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluoropyridine-2-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(3,5-difluoropyridine-2-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-[(3,5-difluoropyridin-2-yl)carbonyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5085847
• LogD (pH = 7.4): 0.21486546
• Log P: 0.7384675
• 摩尔折射率: 92.3005 cm^3
• 极化性: 35.23196 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.24
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3