3-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 778806
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: c12c(c3c(C1)cccc3)ccc(c2)CN1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C26H32N2O2/c29-26(28-13-15-30-16-14-28)8-6-20-9-11-27(12-10-20)19-21-5-7-25-23(17-21)18-22-3-1-2-4-24(22)25/h1-5,7,17,20H,6,8-16,18-19H2
• InChIKey: UPOVPUJGNDMKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-{3-[1-(9H-fluoren-2-ylmethyl)-4-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• Acid pKa: 17.709312
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45152313
• LogD (pH = 7.4): 1.812451
• Log P: 3.808606
• 摩尔折射率: 121.6642 cm^3
• 极化性: 48.261974 Å^3
• 极化表面积: 32.78 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: 4.11
• LOG S: -3.86
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5