3-{1-[1-(3,4-difluorophenyl)piperidin-4-yl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 832111
• 分子式: C23H33F2N3O2
• 平均质量: 421.5238264
• 单一同位素质量: 421.25408375
• SMILES: N1(c2cc(c(cc2)F)F)CCC(N2CCC(CCC(=O)N3CCOCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)C1CCN(CC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C23H33F2N3O2/c24-21-3-2-20(17-22(21)25)27-11-7-19(8-12-27)26-9-5-18(6-10-26)1-4-23(29)28-13-15-30-16-14-28/h2-3,17-19H,1,4-16H2
• InChIKey: HGZLAAFXDJDFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(3,4-difluorophenyl)piperidin-4-yl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[1-(3,4-difluorophenyl)piperidin-4-yl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 1'-(3,4-difluorophenyl)-4-[3-(4-morpholinyl)-3-oxopropyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.92555934
• LogD (pH = 7.4): 0.08172826
• Log P: 2.5216894
• 摩尔折射率: 114.6186 cm^3
• 极化性: 43.373684 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.65
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5