7-chloro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-9-oxo-9H-fluorene-1-carboxamide

• ChemBase编号: 446105
• 分子式: C25H28ClN3O2
• 平均质量: 437.96172
• 单一同位素质量: 437.18700483
• SMILES: C1(=O)c2c(c3c1cc(cc3)Cl)cccc2C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cccc2c1C(=O)c1c2ccc(c1)Cl
• InChI: InChI=1S/C25H28ClN3O2/c1-28-12-9-18(10-13-28)29-11-3-4-17(15-29)27-25(31)21-6-2-5-20-19-8-7-16(26)14-22(19)24(30)23(20)21/h2,5-8,14,17-18H,3-4,9-13,15H2,1H3,(H,27,31)
• InChIKey: MVVUBVPCFJMPAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-9-oxo-9H-fluorene-1-carboxamide
• IUPAC传统名: 7-chloro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-9-oxofluorene-1-carboxamide
• 别名: 7-chloro-N-(1'-methyl-1,4'-bipiperidin-3-yl)-9-oxo-9H-fluorene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.363507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81445754
• LogD (pH = 7.4): 1.5294269
• Log P: 3.2959547
• 摩尔折射率: 125.173 cm^3
• 极化性: 49.160976 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.92
• LOG S: -4.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3